1-tert-butyl 2-methyl (2S)-piperazine-1,2-dicarboxylate

• ChemBase ID: 64682
• Molecular Formular: C11H20N2O4
• Molecular Mass: 244.2875
• Monoisotopic Mass: 244.14230713
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)OC)CNCC1
• Canonical SMILES: COC(=O)[C@@H]1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O4/c1-11(2,3)17-10(15)13-6-5-12-7-8(13)9(14)16-4/h8,12H,5-7H2,1-4H3/t8-/m0/s1
• InChIKey: BRXKHIPPSTYCKO-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2S)-piperazine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2S)-piperazine-1,2-dicarboxylate
• Synonyms: (S)-1-N-Boc-Piperazine-2-carboxylic acid methyl ester; Methyl (S)-1-N-Boc-piperazine-2-carboxylate

Database IDs

• CAS Number: 796096-64-5
• MDL Number: MFCD04115328
• PubChem SID: 162030421
• PubChem CID: 7016513

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.848844
• LogD (pH = 7.4): 0.3082839
• Log P: 0.39021987
• Molar Refractivity: 61.0429 cm^3
• Polarizability: 24.525623 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%