(2S)-N-(4-methylphenyl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 195712
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2ccc(cc2)C)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)Nc1ccc(cc1)C
• InChI: InChI=1S/C20H18N2O4/c1-12-6-8-13(9-7-12)21-18(24)16-10-11-17(23)22(16)19-14-4-2-3-5-15(14)20(25)26-19/h2-9,16,19H,10-11H2,1H3,(H,21,24)/t16-,19?/m0/s1
• InChIKey: UJEPBLOLWUQNIX-UCFFOFKASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251622
• PubChem CID: 16398633

CALCULATED PROPERTIES

• Acid pKa: 13.619288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.964033
• LogD (pH = 7.4): 2.9640326
• Log P: 2.964033
• Molar Refractivity: 95.7095 cm^3
• Polarizability: 36.272514 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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