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

• ChemBase ID: 125339
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: c1c2OCOc2ccc1C(=O)C(C)N1CCCC1
• Canonical SMILES: CC(C(=O)c1ccc2c(c1)OCO2)N1CCCC1
• InChI: InChI=1S/C14H17NO3/c1-10(15-6-2-3-7-15)14(16)11-4-5-12-13(8-11)18-9-17-12/h4-5,8,10H,2-3,6-7,9H2,1H3
• InChIKey: NIYQOTCYXGXMPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24698-57-5
• PubChem SID: 162219689
• PubChem CID: 6430845
• Wikipedia Title: 3',4'-Methylenedioxy-α-pyrrolidinopropiophenone

CALCULATED PROPERTIES

• Acid pKa: 17.42638
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.68981093
• LogD (pH = 7.4): 1.920355
• Log P: 2.020187
• Molar Refractivity: 67.6916 cm^3
• Polarizability: 26.533602 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Class A (UK)