(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 195300
• Molecular Formular: C21H19FN2O6
• Molecular Mass: 414.3837632
• Monoisotopic Mass: 414.12271456
• SMILES: C1(N2[C@H](C(=O)Nc3ccc(F)cc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C21H19FN2O6/c1-28-15-9-7-13-17(18(15)29-2)21(27)30-20(13)24-14(8-10-16(24)25)19(26)23-12-5-3-11(22)4-6-12/h3-7,9,14,20H,8,10H2,1-2H3,(H,23,26)/t14-,20?/m0/s1
• InChIKey: KRBZCOAHGUAKFI-PVCZSOGJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251210
• PubChem CID: 16398547

CALCULATED PROPERTIES

• Acid pKa: 13.533935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2779708
• LogD (pH = 7.4): 2.2779706
• Log P: 2.2779708
• Molar Refractivity: 103.8111 cm^3
• Polarizability: 39.34338 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds