(2E)-3-{[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl}prop-2-enoic acid

• ChemBase ID: 23643
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: C(=O)(N1CCCC1)c1ccc(NC(=O)/C=C/C(=O)O)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N1CCCC1)/C=C/C(=O)O
• InChI: InChI=1S/C15H16N2O4/c18-13(7-8-14(19)20)16-12-5-3-11(4-6-12)15(21)17-9-1-2-10-17/h3-8H,1-2,9-10H2,(H,16,18)(H,19,20)/b8-7+
• InChIKey: IGZFIIDMMGWAHE-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl}prop-2-enoic acid
• Synonyms: (E)-4-Oxo-4-[4-(1-pyrrolidinylcarbonyl)anilino]-2-butenoic acid

Database IDs

• MDL Number: MFCD06170489
• PubChem SID: 160986950
• PubChem CID: 17652844

CALCULATED PROPERTIES

• Acid pKa: 3.2207012
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1608074
• LogD (pH = 7.4): -2.344583
• Log P: 1.0971775
• Molar Refractivity: 79.2971 cm^3
• Polarizability: 28.687551 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