(3R)-3-(2H-1,3-benzodioxol-5-yl)piperazin-2-one

• ChemBase ID: 808354
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: C1(=O)[C@H](NCCN1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NCCN[C@@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H12N2O3/c14-11-10(12-3-4-13-11)7-1-2-8-9(5-7)16-6-15-8/h1-2,5,10,12H,3-4,6H2,(H,13,14)/t10-/m1/s1
• InChIKey: KOEUMUSFCOWVQI-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-(2H-1,3-benzodioxol-5-yl)piperazin-2-one
• IUPAC Traditional name: (3R)-3-(2H-1,3-benzodioxol-5-yl)piperazin-2-one
• Synonyms: (R)-3-BENZO[1,3]DIOXOL-5-YL-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.422154
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.68474907
• LogD (pH = 7.4): 0.06360522
• Log P: 0.08997622
• Molar Refractivity: 55.6527 cm^3
• Polarizability: 22.190763 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%