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

• ChemBase ID: 196721
• Molecular Formular: C22H21FN2O6
• Molecular Mass: 428.4103432
• Monoisotopic Mass: 428.13836462
• SMILES: C1(N2[C@H](C(=O)NCc3ccc(F)cc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C22H21FN2O6/c1-29-16-9-7-14-18(19(16)30-2)22(28)31-21(14)25-15(8-10-17(25)26)20(27)24-11-12-3-5-13(23)6-4-12/h3-7,9,15,21H,8,10-11H2,1-2H3,(H,24,27)/t15-,21?/m0/s1
• InChIKey: UXFCCUWTZRGTAE-ZDGMYTEDSA-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)methyl]-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164252631
• PubChem CID: 16398842

CALCULATED PROPERTIES

• Acid pKa: 13.85747
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9848756
• LogD (pH = 7.4): 1.9848754
• Log P: 1.9848756
• Molar Refractivity: 106.8653 cm^3
• Polarizability: 41.176666 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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