4-[2-(pyrrolidin-1-yl)acetamido]benzoic acid

• ChemBase ID: 124825
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: C(=O)(Nc1ccc(C(=O)O)cc1)CN1CCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)O)CN1CCCC1
• InChI: InChI=1S/C13H16N2O3/c16-12(9-15-7-1-2-8-15)14-11-5-3-10(4-6-11)13(17)18/h3-6H,1-2,7-9H2,(H,14,16)(H,17,18)
• InChIKey: WRSTWQPLXZDMSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(pyrrolidin-1-yl)acetamido]benzoic acid
• IUPAC Traditional name: 4-[2-(pyrrolidin-1-yl)acetamido]benzoic acid
• Synonyms: 4-(2-(pyrrolidin-1-yl)acetamido)benzoic acid

Database IDs

• PubChem SID: 162219178
• PubChem CID: 863545

CALCULATED PROPERTIES

• Acid pKa: 3.9498377
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4800656
• LogD (pH = 7.4): -1.6857281
• Log P: -1.4813844
• Molar Refractivity: 69.1472 cm^3
• Polarizability: 25.71533 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true