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

• ChemBase ID: 808529
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: C1(=O)[C@H](NCCN1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NCCN[C@@H]1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H14N2O3/c15-12-9(13-3-4-14-12)5-8-1-2-10-11(6-8)17-7-16-10/h1-2,6,9,13H,3-5,7H2,(H,14,15)/t9-/m1/s1
• InChIKey: JYCIQOQAWCHVQF-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 13.639716
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.95407236
• LogD (pH = 7.4): 0.27776942
• Log P: 0.37863743
• Molar Refractivity: 60.4077 cm^3
• Polarizability: 24.027374 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%