2-[(2-cyanophenyl)-methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid

C16H18N2O3 — CID 114391197

IUPAC2-[(2-cyanophenyl)-methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(C(=O)N(C)c2ccccc2C#N)C1
InChIInChI=1S/C16H18N2O3/c1-10-7-12(13(8-10)16(20)21)15(19)18(2)14-6-4-3-5-11(14)9-17/h3-6,10,12-13H,7-8H2,1-2H3,(H,20,21)
InChIKeyWGQCUZFHMKEAPZ-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.27
Rot. Bonds3

About 2-[(2-cyanophenyl)-methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid

2-[(2-cyanophenyl)-methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid (PubChem CID 114391197) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[(2-cyanophenyl)-methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-cyanophenyl)-methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid
PubChem CID114391197
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-[(2-cyanophenyl)-methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(C(=O)N(C)c2ccccc2C#N)C1
InChIInChI=1S/C16H18N2O3/c1-10-7-12(13(8-10)16(20)21)15(19)18(2)14-6-4-3-5-11(14)9-17/h3-6,10,12-13H,7-8H2,1-2H3,(H,20,21)
InChIKeyWGQCUZFHMKEAPZ-UHFFFAOYSA-N
XLogP2.27
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2-cyanophenyl)-methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-cyanophenyl)-methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782910
(2S)-N-(2-cyanophenyl)-N-methylpiperidine-2-carboxamide
CID 104914313
methyl 2-(2-cyano-N-methylanilino)-2-oxoacetate
CID 112617468
2-[ethyl-(2-fluorophenyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114390910
4-amino-N-(2-cyanophenyl)-N-methylbenzamide
CID 54296865
3-[(2-cyanophenyl)-methylcarbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369822
(2R)-2-[[(2-cyanophenyl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 103928188
3-[2-cyano-N-[2-(dimethylamino)ethyl]anilino]propanoic acid
CID 82319824
4-amino-N-(2-cyanophenyl)-N,3-dimethylbutanamide
CID 81079299
2-(aminomethyl)-N-(2-cyanophenyl)-2-ethyl-N-methylbutanamide
CID 115432690
3-chloro-N-(2-cyanophenyl)-N-methylthiophene-2-carboxamide
CID 80644312
2-(2-cyanoanilino)cyclobutane-1-carboxylic acid
CID 103234319

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanophenyl)-methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(2-cyanophenyl)-methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid (CID 114391197) is 2-[(2-cyanophenyl)-methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-cyanophenyl)-methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(2-cyanophenyl)-methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid is CC1CC(C(=O)O)C(C(=O)N(C)c2ccccc2C#N)C1.
What is the InChIKey of 2-[(2-cyanophenyl)-methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid?
The InChIKey is WGQCUZFHMKEAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10-7-12(13(8-10)16(20)21)15(19)18(2)14-6-4-3-5-11(14)9-17/h3-6,10,12-13H,7-8H2,1-2H3,(H,20,21).
What are the key properties of 2-[(2-cyanophenyl)-methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid?
2-[(2-cyanophenyl)-methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanophenyl)-methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114391197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).