1-[(2E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 262857
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: N1(C(=O)/C=C/c2ccc(C(=O)N)cc2)C(C(=O)O)CCC1
• Canonical SMILES: O=C(N1CCCC1C(=O)O)/C=C/c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C15H16N2O4/c16-14(19)11-6-3-10(4-7-11)5-8-13(18)17-9-1-2-12(17)15(20)21/h3-8,12H,1-2,9H2,(H2,16,19)(H,20,21)/b8-5+
• InChIKey: BPSUEYBIKZDUFV-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[(2E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-[(2E)-3-(4-carbamoylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD13195897
• PubChem SID: 164318767
• PubChem CID: 43170911

CALCULATED PROPERTIES

• Acid pKa: 3.6832602
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0937033
• LogD (pH = 7.4): -2.589908
• Log P: 0.72287315
• Molar Refractivity: 77.1248 cm^3
• Polarizability: 28.768309 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.645

Product Information

• Purity: 95%