(2S)-N-[(4-chlorophenyl)methyl]-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 195805
• Molecular Formular: C20H17ClN2O4
• Molecular Mass: 384.81298
• Monoisotopic Mass: 384.08768471
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCc2ccc(Cl)cc2)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H17ClN2O4/c21-13-7-5-12(6-8-13)11-22-18(25)16-9-10-17(24)23(16)19-14-3-1-2-4-15(14)20(26)27-19/h1-8,16,19H,9-11H2,(H,22,25)/t16-,19?/m0/s1
• InChIKey: WBKKWHUNWRMIBV-UCFFOFKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(4-chlorophenyl)methyl]-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[(4-chlorophenyl)methyl]-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164251715
• PubChem CID: 16398654

CALCULATED PROPERTIES

• Acid pKa: 14.075249
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.761561
• LogD (pH = 7.4): 2.7615607
• Log P: 2.761561
• Molar Refractivity: 98.5273 cm^3
• Polarizability: 38.258312 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds