ContaminantDB: N-[(ETHOXYCARBONYL)METHYL)-P-MENTHANE-3-CARBOXAMIDE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:03:29 UTC

Update Date

2016-11-09 01:09:33 UTC

Accession Number

CHEM005539

Identification

Common Name

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

Class

Small Molecule

Description

Not Available

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1R,2S,5R)-N-(2-Ethoxy-2-oxoethyl)-5-methyl-2-(propan-2-yl)cyclohexane-1-carboximidate	Generator

Chemical Formula

C₁₅H₂₇NO₃

Average Molecular Mass

269.385 g/mol

Monoisotopic Mass

269.199 g/mol

CAS Registry Number

68489-14-5

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 Identifier

InChI=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 Key

GWRCTWAPTXBPHW-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-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 Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.034 g/L	ALOGPS
logP	3.26	ALOGPS
logP	3.41	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	5.91	ChemAxon
pKa (Strongest Basic)	2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.89 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	74.94 m³·mol⁻¹	ChemAxon
Polarizability	31.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1590000000-435b0ca6a40a8d1dc9fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0v4r-4940000000-fd7055a6f4499dbcb55b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05n0-9700000000-bf288d5d636fc16ec323	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01b9-1290000000-0d0d6332a068857700fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-015m-4970000000-f8ce2bd85b8cd61ab9e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00em-9710000000-234fc8d127ac36beb806	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

11615984

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

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

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