1-(2-cyano-6-methylphenyl)pyrrolidine-2-carboxylic acid

C13H14N2O2 — CID 107106014

IUPAC1-(2-cyano-6-methylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C#N)c1N1CCCC1C(=O)O
InChIInChI=1S/C13H14N2O2/c1-9-4-2-5-10(8-14)12(9)15-7-3-6-11(15)13(16)17/h2,4-5,11H,3,6-7H2,1H3,(H,16,17)
InChIKeyFOFHFTYXUQZFRK-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.92
Rot. Bonds2

About 1-(2-cyano-6-methylphenyl)pyrrolidine-2-carboxylic acid

1-(2-cyano-6-methylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 107106014) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-(2-cyano-6-methylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyano-6-methylphenyl)pyrrolidine-2-carboxylic acid
PubChem CID107106014
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1-(2-cyano-6-methylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc(C#N)c1N1CCCC1C(=O)O
InChIInChI=1S/C13H14N2O2/c1-9-4-2-5-10(8-14)12(9)15-7-3-6-11(15)13(16)17/h2,4-5,11H,3,6-7H2,1H3,(H,16,17)
InChIKeyFOFHFTYXUQZFRK-UHFFFAOYSA-N
XLogP1.92
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2-cyano-6-methylphenyl)pyrrolidine-2-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-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113333845
3-methyl-2-(2-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 107107004
2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile
CID 107106376
1-(3-cyanoquinolin-4-yl)pyrrolidine-2-carboxylic acid
CID 43668885
(2S)-1-(6-cyano-5-methyl-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 122059695
1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid
CID 60930016
2-(2-ethylazepan-1-yl)-3-methylbenzonitrile
CID 107107217
3-[1-(2-cyano-6-methylphenyl)piperidin-4-yl]propanoic acid
CID 107106077
1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid
CID 107926576
2-(4-formylpiperidin-1-yl)-3-methylbenzonitrile
CID 107111828
2-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbenzonitrile
CID 107106438
1-(2-cyano-5-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 81300236

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-6-methylphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-cyano-6-methylphenyl)pyrrolidine-2-carboxylic acid (CID 107106014) is 1-(2-cyano-6-methylphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-cyano-6-methylphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-cyano-6-methylphenyl)pyrrolidine-2-carboxylic acid is Cc1cccc(C#N)c1N1CCCC1C(=O)O.
What is the InChIKey of 1-(2-cyano-6-methylphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is FOFHFTYXUQZFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-4-2-5-10(8-14)12(9)15-7-3-6-11(15)13(16)17/h2,4-5,11H,3,6-7H2,1H3,(H,16,17).
What are the key properties of 1-(2-cyano-6-methylphenyl)pyrrolidine-2-carboxylic acid?
1-(2-cyano-6-methylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-6-methylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107106014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).