3-[2-(pyrrolidin-1-yl)acetamido]benzoic acid

• ChemBase ID: 30584
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: C(=O)(c1cc(NC(=O)CN2CCCC2)ccc1)O
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)O)CN1CCCC1
• InChI: InChI=1S/C13H16N2O3/c16-12(9-15-6-1-2-7-15)14-11-5-3-4-10(8-11)13(17)18/h3-5,8H,1-2,6-7,9H2,(H,14,16)(H,17,18)
• InChIKey: ZXDULTRXPQLUDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(pyrrolidin-1-yl)acetamido]benzoic acid
• IUPAC Traditional name: 3-[2-(pyrrolidin-1-yl)acetamido]benzoic acid
• Synonyms: 3-(2-(pyrrolidin-1-yl)acetamido)benzoic acid; 3-(2-Pyrrolidin-1-yl-acetylamino)-benzoic acid

Database IDs

• MDL Number: MFCD11506477
• PubChem SID: 160993891
• PubChem CID: 30532641

CALCULATED PROPERTIES

• Acid pKa: 3.7117293
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5133322
• LogD (pH = 7.4): -1.7239809
• Log P: -1.5177894
• Molar Refractivity: 69.1472 cm^3
• Polarizability: 25.715445 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false