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

• ChemBase ID: 197419
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2cc(c(cc2)C)C)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H20N2O4/c1-12-7-8-14(11-13(12)2)22-19(25)17-9-10-18(24)23(17)20-15-5-3-4-6-16(15)21(26)27-20/h3-8,11,17,20H,9-10H2,1-2H3,(H,22,25)/t17-,20?/m0/s1
• InChIKey: ZBCCYBQYMITMNX-DIMJTDRSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253329
• PubChem CID: 16398964

CALCULATED PROPERTIES

• Acid pKa: 13.631252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4774542
• LogD (pH = 7.4): 3.477454
• Log P: 3.4774542
• Molar Refractivity: 100.7507 cm^3
• Polarizability: 38.033554 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds