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

• ChemBase ID: 197834
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2cc(cc(c2)C)C)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H20N2O4/c1-12-9-13(2)11-14(10-12)22-19(25)17-7-8-18(24)23(17)20-15-5-3-4-6-16(15)21(26)27-20/h3-6,9-11,17,20H,7-8H2,1-2H3,(H,22,25)/t17-,20?/m0/s1
• InChIKey: NZKCTMMREVOOSD-DIMJTDRSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253744
• PubChem CID: 16399045

CALCULATED PROPERTIES

• Acid pKa: 13.356591
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4774542
• LogD (pH = 7.4): 3.4774537
• Log P: 3.4774542
• Molar Refractivity: 100.7507 cm^3
• Polarizability: 38.034042 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