4-{[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl}butanoic acid

• ChemBase ID: 23655
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: C(=O)(N1CCCC1)c1ccc(NC(=O)CCCC(=O)O)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N1CCCC1)CCCC(=O)O
• InChI: InChI=1S/C16H20N2O4/c19-14(4-3-5-15(20)21)17-13-8-6-12(7-9-13)16(22)18-10-1-2-11-18/h6-9H,1-5,10-11H2,(H,17,19)(H,20,21)
• InChIKey: CKSNUEHIEKMYDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl}butanoic acid
• IUPAC Traditional name: 4-{[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl}butanoic acid
• Synonyms: 5-Oxo-5-[4-(1-pyrrolidinylcarbonyl)anilino]-pentanoic acid

Database IDs

• MDL Number: MFCD06176596
• PubChem SID: 160986962
• PubChem CID: 17652850

CALCULATED PROPERTIES

• Acid pKa: 3.9813643
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3432325
• LogD (pH = 7.4): -1.9855002
• Log P: 1.1841775
• Molar Refractivity: 82.8281 cm^3
• Polarizability: 30.76621 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false