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

• ChemBase ID: 198190
• Molecular Formular: C21H20N2O5
• Molecular Mass: 380.3939
• Monoisotopic Mass: 380.13722175
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2ccc(cc2)OCC)CCC1=O
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C21H20N2O5/c1-2-27-14-9-7-13(8-10-14)22-19(25)17-11-12-18(24)23(17)20-15-5-3-4-6-16(15)21(26)28-20/h3-10,17,20H,2,11-12H2,1H3,(H,22,25)/t17-,20?/m0/s1
• InChIKey: BPTYIBFPGCGEDI-DIMJTDRSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254100
• PubChem CID: 16399124

CALCULATED PROPERTIES

• Acid pKa: 13.786175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.649748
• LogD (pH = 7.4): 2.649748
• Log P: 2.649748
• Molar Refractivity: 101.8801 cm^3
• Polarizability: 38.88346 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Rare Derivatives of Natural Compounds