(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxylic acid

• ChemBase ID: 195180
• Molecular Formular: C15H15NO7
• Molecular Mass: 321.2821
• Monoisotopic Mass: 321.08485183
• SMILES: C1(N2[C@H](C(=O)O)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)O
• InChI: InChI=1S/C15H15NO7/c1-21-9-5-3-7-11(12(9)22-2)15(20)23-13(7)16-8(14(18)19)4-6-10(16)17/h3,5,8,13H,4,6H2,1-2H3,(H,18,19)/t8-,13?/m0/s1
• InChIKey: NHKYSERBWAEUMK-OADYLZGLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251090
• PubChem CID: 16398517

CALCULATED PROPERTIES

• Acid pKa: 2.8502045
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8959833
• LogD (pH = 7.4): -2.7889295
• Log P: 0.700967
• Molar Refractivity: 75.3174 cm^3
• Polarizability: 29.461176 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds