1-benzyl 3-methyl (3S)-piperazine-1,3-dicarboxylate

• ChemBase ID: 800289
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: C1[C@H](NCCN1C(=O)OCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1NCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H18N2O4/c1-19-13(17)12-9-16(8-7-15-12)14(18)20-10-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3/t12-/m0/s1
• InChIKey: FYKXWBBQYZXPFB-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 3-methyl (3S)-piperazine-1,3-dicarboxylate
• IUPAC Traditional name: 1-benzyl 3-methyl (3S)-piperazine-1,3-dicarboxylate
• Synonyms: (S)-Piperazine-1,3-dicarboxylic acid 1-benzyl ester 3-methyl ester

Database IDs

• CAS Number: 225517-81-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0472633
• LogD (pH = 7.4): 1.0605612
• Log P: 1.0607333
• Molar Refractivity: 71.8499 cm^3
• Polarizability: 28.55303 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%