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

• ChemBase ID: 195462
• Molecular Formular: C20H24N2O7
• Molecular Mass: 404.41376
• Monoisotopic Mass: 404.15835112
• SMILES: C1(N2[C@H](C(=O)NCC3OCCC3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)NCC1CCCO1
• InChI: InChI=1S/C20H24N2O7/c1-26-14-7-5-12-16(17(14)27-2)20(25)29-19(12)22-13(6-8-15(22)23)18(24)21-10-11-4-3-9-28-11/h5,7,11,13,19H,3-4,6,8-10H2,1-2H3,(H,21,24)/t11?,13-,19?/m0/s1
• InChIKey: UZARRKIDXRIWGF-FPGGMFCHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251372
• PubChem CID: 16398585

CALCULATED PROPERTIES

• Acid pKa: 14.428412
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5362895
• LogD (pH = 7.4): 0.5362895
• Log P: 0.5362895
• Molar Refractivity: 100.291 cm^3
• Polarizability: 39.26348 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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