3-[(pyrrolidine-1-carbonyl)amino]benzoic acid

• ChemBase ID: 123962
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: C(=O)(N1CCCC1)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: O=C(N1CCCC1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H14N2O3/c15-11(16)9-4-3-5-10(8-9)13-12(17)14-6-1-2-7-14/h3-5,8H,1-2,6-7H2,(H,13,17)(H,15,16)
• InChIKey: JPELJAHIAMXPKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyrrolidine-1-carbonyl)amino]benzoic acid
• IUPAC Traditional name: 3-(pyrrolidine-1-carbonylamino)benzoic acid
• Synonyms: 3-(pyrrolidine-1-carboxamido)benzoic acid

Database IDs

• PubChem SID: 162218315
• PubChem CID: 39732856

CALCULATED PROPERTIES

• Acid pKa: 3.9157913
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.20233522
• LogD (pH = 7.4): -1.8172185
• Log P: 1.3881432
• Molar Refractivity: 64.1883 cm^3
• Polarizability: 23.504791 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true