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

• ChemBase ID: 198347
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCc2ccc(cc2)C)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)NCc1ccc(cc1)C
• InChI: InChI=1S/C21H20N2O4/c1-13-6-8-14(9-7-13)12-22-19(25)17-10-11-18(24)23(17)20-15-4-2-3-5-16(15)21(26)27-20/h2-9,17,20H,10-12H2,1H3,(H,22,25)/t17-,20?/m0/s1
• InChIKey: DYARLRSVTDNABY-DIMJTDRSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254257
• PubChem CID: 16399160

CALCULATED PROPERTIES

• Acid pKa: 14.77254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6709375
• LogD (pH = 7.4): 2.6709375
• Log P: 2.6709375
• Molar Refractivity: 98.7637 cm^3
• Polarizability: 38.118343 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