(3R)-1-benzyl-3-methylpiperazine-2,5-dione

• ChemBase ID: 813351
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: C1(=O)[C@H](NC(=O)CN1Cc1ccccc1)C
• Canonical SMILES: C[C@H]1NC(=O)CN(C1=O)Cc1ccccc1
• InChI: InChI=1S/C12H14N2O2/c1-9-12(16)14(8-11(15)13-9)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,15)/t9-/m1/s1
• InChIKey: HNTYWRJULQTORS-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-benzyl-3-methylpiperazine-2,5-dione
• IUPAC Traditional name: (3R)-1-benzyl-3-methylpiperazine-2,5-dione
• Synonyms: 1-BENZYL-3(R)-METHYL-PIPERAZINE-2,5-DIONE

Database IDs

• CAS Number: 132871-09-1

CALCULATED PROPERTIES

• Acid pKa: 11.415938
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.30634648
• LogD (pH = 7.4): 0.30630985
• Log P: 0.30634695
• Molar Refractivity: 59.6102 cm^3
• Polarizability: 23.069351 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%