N-(2H-1,3-benzodioxol-5-ylmethyl)-3-oxobutanamide

• ChemBase ID: 112044
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: CC(=O)CC(=O)NCc1ccc2OCOc2c1
• Canonical SMILES: O=C(CC(=O)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H13NO4/c1-8(14)4-12(15)13-6-9-2-3-10-11(5-9)17-7-16-10/h2-3,5H,4,6-7H2,1H3,(H,13,15)
• InChIKey: WNOBCCBHRGNWFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-oxobutanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-oxobutanamide
• Synonyms: N-PIPERONYLACETOACETAMIDE

Database IDs

• CAS Number: 16386-35-9
• PubChem SID: 162098206
• PubChem CID: 262707

CALCULATED PROPERTIES

• Acid pKa: 10.91318
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7629483
• LogD (pH = 7.4): 0.7629483
• Log P: 0.7629483
• Molar Refractivity: 59.6373 cm^3
• Polarizability: 23.328144 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true