methyl 2-[(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-amido]benzoate

• ChemBase ID: 216142
• Molecular Formular: C23H22N2O8
• Molecular Mass: 454.42938
• Monoisotopic Mass: 454.13761567
• SMILES: C1(N2[C@H](C(=O)Nc3c(C(=O)OC)cccc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C23H22N2O8/c1-30-16-10-8-13-18(19(16)31-2)23(29)33-21(13)25-15(9-11-17(25)26)20(27)24-14-7-5-4-6-12(14)22(28)32-3/h4-8,10,15,21H,9,11H2,1-3H3,(H,24,27)/t15-,21?/m0/s1
• InChIKey: UZXXJBLDVJGIQA-ZDGMYTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-amido]benzoate
• IUPAC Traditional name: methyl 2-[(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-amido]benzoate

Database IDs

• PubChem SID: 164272052
• PubChem CID: 16406590

CALCULATED PROPERTIES

• Acid pKa: 11.837634
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7887456
• LogD (pH = 7.4): 2.7887309
• Log P: 2.7887459
• Molar Refractivity: 115.62 cm^3
• Polarizability: 44.087166 Å^3
• Polar Surface Area: 120.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds