1-(2-cyanophenyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 22463
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: N1(C(CCC1)C(=O)O)c1c(cccc1)C#N
• Canonical SMILES: N#Cc1ccccc1N1CCCC1C(=O)O
• InChI: InChI=1S/C12H12N2O2/c13-8-9-4-1-2-5-10(9)14-7-3-6-11(14)12(15)16/h1-2,4-5,11H,3,6-7H2,(H,15,16)
• InChIKey: KTVDOGNHEOIIGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyanophenyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2-cyanophenyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(2-Cyanophenyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09835167
• PubChem SID: 160985770
• PubChem CID: 43199895

CALCULATED PROPERTIES

• Acid pKa: 3.6479194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1840123
• LogD (pH = 7.4): -1.2925885
• Log P: 2.033123
• Molar Refractivity: 59.5791 cm^3
• Polarizability: 22.302935 Å^3
• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false