benzyl (2S)-2-methyl-3-oxopiperazine-1-carboxylate

• ChemBase ID: 797945
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: [C@@H]1(C(=O)NCCN1C(=O)OCc1ccccc1)C
• Canonical SMILES: C[C@H]1C(=O)NCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H16N2O3/c1-10-12(16)14-7-8-15(10)13(17)18-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,14,16)/t10-/m0/s1
• InChIKey: QGOPZRYPDFSHOY-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-methyl-3-oxopiperazine-1-carboxylate
• IUPAC Traditional name: benzyl (2S)-2-methyl-3-oxopiperazine-1-carboxylate
• Synonyms: (S)-benzyl 2-methyl-3-oxopiperazine-1-carboxylate

Database IDs

• CAS Number: 76003-30-0

CALCULATED PROPERTIES

• Acid pKa: 14.009184
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0527841
• LogD (pH = 7.4): 1.052784
• Log P: 1.0527841
• Molar Refractivity: 65.8239 cm^3
• Polarizability: 25.619062 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%