| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:13:30 UTC |
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| Update Date | 2016-11-09 01:09:44 UTC |
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| Accession Number | CHEM006423 |
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| Identification |
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| Common Name | MENTHYL PYRROLIDONECARBOXYLATE |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - EAFUS Chemicals
- FooDB Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| (1R,2S,5R)-5-Methyl-2-(propan-2-yl)cyclohexyl 5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid | Generator |
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| Chemical Formula | C15H25NO3 |
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| Average Molecular Mass | 267.369 g/mol |
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| Monoisotopic Mass | 267.183 g/mol |
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| CAS Registry Number | 52528-10-6 |
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| IUPAC Name | (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylate |
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| Traditional Name | (1R,2S,5R)-2-isopropyl-5-methylcyclohexyl 5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylate |
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| SMILES | [H]C1(CCC(O)=N1)C(=O)O[C@]1([H])C[C@]([H])(C)CC[C@@]1([H])C(C)C |
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| InChI Identifier | InChI=1S/C15H25NO3/c1-9(2)11-5-4-10(3)8-13(11)19-15(18)12-6-7-14(17)16-12/h9-13H,4-8H2,1-3H3,(H,16,17)/t10-,11+,12?,13-/m1/s1 |
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| InChI Key | SLHPMAOXNSLXEH-ZGVCCVRISA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | Alpha amino acid esters |
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| Alternative Parents | |
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| Substituents | - Alpha-amino acid ester
- Proline or derivatives
- Monocyclic monoterpenoid
- Monoterpenoid
- P-menthane monoterpenoid
- Oxoproline
- Pyrrolidine carboxylic acid or derivatives
- Pyrrolidine carboxylic acid
- 2-pyrrolidone
- Pyrrolidone
- Pyrrolidine
- Carboxamide group
- Carboxylic acid ester
- Lactam
- Secondary carboxylic acid amide
- Monocarboxylic acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-1590000000-56d2b0c3d9ca962cff35 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06s9-7930000000-d539b7f620152cd97593 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aor-9100000000-011d01a0fe38862f38aa | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-066r-0790000000-c44731cccf59b4442dcc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-1920000000-9d59900b7e99f1793247 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052u-4900000000-4bec7aab16c44fd6b3fd | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 14504096 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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