N-[(ETHOXYCARBONYL)METHYL)-P-MENTHANE-3-CARBOXAMIDE (CHEM005539)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:03:29 UTC
Update Date2016-11-09 01:09:33 UTC
Accession NumberCHEM005539
Identification
Common NameN-[(ETHOXYCARBONYL)METHYL)-P-MENTHANE-3-CARBOXAMIDE
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(1R,2S,5R)-N-(2-Ethoxy-2-oxoethyl)-5-methyl-2-(propan-2-yl)cyclohexane-1-carboximidateGenerator
Chemical FormulaC15H27NO3
Average Molecular Mass269.385 g/mol
Monoisotopic Mass269.199 g/mol
CAS Registry Number68489-14-5
IUPAC Name(1R,2S,5R)-N-(2-ethoxy-2-oxoethyl)-5-methyl-2-(propan-2-yl)cyclohexane-1-carboximidic acid
Traditional Name(1R,2S,5R)-N-(2-ethoxy-2-oxoethyl)-2-isopropyl-5-methylcyclohexane-1-carboximidic acid
SMILES[H][C@@]1(C)CC[C@@]([H])(C(C)C)[C@@]([H])(C1)C(O)=NCC(=O)OCC
InChI IdentifierInChI=1S/C15H27NO3/c1-5-19-14(17)9-16-15(18)13-8-11(4)6-7-12(13)10(2)3/h10-13H,5-9H2,1-4H3,(H,16,18)/t11-,12+,13-/m1/s1
InChI KeyGWRCTWAPTXBPHW-FRRDWIJNSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • N-acyl-alpha amino acid or derivatives
  • Monocyclic monoterpenoid
  • P-menthane monoterpenoid
  • Monoterpenoid
  • Carboxamide group
  • Carboxylic acid ester
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.034 g/LALOGPS
logP3.26ALOGPS
logP3.41ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)5.91ChemAxon
pKa (Strongest Basic)2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.89 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity74.94 m³·mol⁻¹ChemAxon
Polarizability31.38 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1590000000-435b0ca6a40a8d1dc9fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0v4r-4940000000-fd7055a6f4499dbcb55bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05n0-9700000000-bf288d5d636fc16ec323Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01b9-1290000000-0d0d6332a068857700feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-015m-4970000000-f8ce2bd85b8cd61ab9e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00em-9710000000-234fc8d127ac36beb806Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID11615984
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available