1-(2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-yl)butan-1-one

• ChemBase ID: 125338
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: c1c2OCOc2ccc1C(=O)C(CC)N1CCCC1
• Canonical SMILES: CCC(C(=O)c1ccc2c(c1)OCO2)N1CCCC1
• InChI: InChI=1S/C15H19NO3/c1-2-12(16-7-3-4-8-16)15(17)11-5-6-13-14(9-11)19-10-18-13/h5-6,9,12H,2-4,7-8,10H2,1H3
• InChIKey: OLVLMDVPMCIBQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-yl)butan-1-one
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-yl)butan-1-one
• Synonyms: 3',4'-Methylenedioxy-α-pyrrolidinobutiophenone

Database IDs

• CAS Number: 24622-60-4
• PubChem SID: 162219688
• PubChem CID: 71300672
• Wikipedia Title: 3',4'-Methylenedioxy-α-pyrrolidinobutiophenone

CALCULATED PROPERTIES

• Acid pKa: 18.057552
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.91268253
• LogD (pH = 7.4): 2.3576298
• Log P: 2.5427094
• Molar Refractivity: 72.2156 cm^3
• Polarizability: 28.37283 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true