4-(5-oxo-1-phenylpyrrolidine-3-amido)benzoic acid

• ChemBase ID: 57933
• Molecular Formular: C18H16N2O4
• Molecular Mass: 324.33064
• Monoisotopic Mass: 324.111007
• SMILES: N1(C(=O)CC(C(=O)Nc2ccc(C(=O)O)cc2)C1)c1ccccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccccc1)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H16N2O4/c21-16-10-13(11-20(16)15-4-2-1-3-5-15)17(22)19-14-8-6-12(7-9-14)18(23)24/h1-9,13H,10-11H2,(H,19,22)(H,23,24)
• InChIKey: MCLYUBBOZKFRFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-oxo-1-phenylpyrrolidine-3-amido)benzoic acid
• IUPAC Traditional name: 4-(5-oxo-1-phenylpyrrolidine-3-amido)benzoic acid
• Synonyms: 4-{[(5-Oxo-1-phenylpyrrolidin-3-yl)carbonyl]-amino}benzoic acid

Database IDs

• MDL Number: MFCD03014236
• PubChem SID: 162062696
• PubChem CID: 5050327

CALCULATED PROPERTIES

• Acid pKa: 4.159804
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41576347
• LogD (pH = 7.4): -1.2878376
• Log P: 1.772562
• Molar Refractivity: 88.5516 cm^3
• Polarizability: 33.144398 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false