1-(6-methyl-2H-1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 326292
• Molecular Formular: C13H13NO5
• Molecular Mass: 263.24602
• Monoisotopic Mass: 263.07937252
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc2c(cc1C)OCO2
• Canonical SMILES: Cc1cc2OCOc2cc1N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C13H13NO5/c1-7-2-10-11(19-6-18-10)4-9(7)14-5-8(13(16)17)3-12(14)15/h2,4,8H,3,5-6H2,1H3,(H,16,17)
• InChIKey: FUKFITPWENZXDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methyl-2H-1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(6-methyl-2H-1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(6-methyl-1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6140523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0644681
• LogD (pH = 7.4): -2.520752
• Log P: 0.817332
• Molar Refractivity: 63.8262 cm^3
• Polarizability: 24.863832 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -2.33
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 2