(2S)-N-benzyl-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 197571
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCc2ccccc2)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)NCc1ccccc1
• InChI: InChI=1S/C20H18N2O4/c23-17-11-10-16(18(24)21-12-13-6-2-1-3-7-13)22(17)19-14-8-4-5-9-15(14)20(25)26-19/h1-9,16,19H,10-12H2,(H,21,24)/t16-,19?/m0/s1
• InChIKey: DNKSFLNQEAVKQT-UCFFOFKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-benzyl-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-benzyl-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164253481
• PubChem CID: 15682112

CALCULATED PROPERTIES

• Acid pKa: 14.707033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1575162
• LogD (pH = 7.4): 2.157516
• Log P: 2.1575162
• Molar Refractivity: 93.7225 cm^3
• Polarizability: 36.35716 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