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

• ChemBase ID: 197922
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2c(CC)cccc2)CCC1=O
• Canonical SMILES: CCc1ccccc1NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C21H20N2O4/c1-2-13-7-3-6-10-16(13)22-19(25)17-11-12-18(24)23(17)20-14-8-4-5-9-15(14)21(26)27-20/h3-10,17,20H,2,11-12H2,1H3,(H,22,25)/t17-,20?/m0/s1
• InChIKey: BWFHQDZLUXJFDT-DIMJTDRSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253832
• PubChem CID: 16399068

CALCULATED PROPERTIES

• Acid pKa: 13.402246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4086015
• LogD (pH = 7.4): 3.408601
• Log P: 3.4086015
• Molar Refractivity: 100.3105 cm^3
• Polarizability: 38.109493 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: Rare Derivatives of Natural Compounds