3-[(6-acetyl-2H-1,3-benzodioxol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase ID: 225034
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: C1(C(C1C(=O)O)(C)C)C(=O)Nc1c(cc2c(c1)OCO2)C(=O)C
• Canonical SMILES: O=C(C1C(C1(C)C)C(=O)O)Nc1cc2OCOc2cc1C(=O)C
• InChI: InChI=1S/C16H17NO6/c1-7(18)8-4-10-11(23-6-22-10)5-9(8)17-14(19)12-13(15(20)21)16(12,2)3/h4-5,12-13H,6H2,1-3H3,(H,17,19)(H,20,21)
• InChIKey: WHRMSMCHROEEOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-acetyl-2H-1,3-benzodioxol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 3-[(6-acetyl-2H-1,3-benzodioxol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

Database IDs

• PubChem SID: 164280944
• PubChem CID: 52994440

CALCULATED PROPERTIES

• Acid pKa: 3.4466448
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.41146213
• LogD (pH = 7.4): -1.7592028
• Log P: 1.6314441
• Molar Refractivity: 79.7535 cm^3
• Polarizability: 30.528734 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds