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

• ChemBase ID: 195932
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2cc(ccc2)C)CCC1=O
• Canonical SMILES: Cc1cccc(c1)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C20H18N2O4/c1-12-5-4-6-13(11-12)21-18(24)16-9-10-17(23)22(16)19-14-7-2-3-8-15(14)20(25)26-19/h2-8,11,16,19H,9-10H2,1H3,(H,21,24)/t16-,19?/m0/s1
• InChIKey: UGWOXAUXGOCTRY-UCFFOFKASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251842
• PubChem CID: 16398685

CALCULATED PROPERTIES

• Acid pKa: 13.344677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.964033
• LogD (pH = 7.4): 2.9640324
• Log P: 2.964033
• Molar Refractivity: 95.7095 cm^3
• Polarizability: 36.272923 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