tert-butyl (2S)-2-benzylpiperazine-1-carboxylate

• ChemBase ID: 799815
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: [C@@H]1(CNCCN1C(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CCNC[C@@H]1Cc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-9-17-12-14(18)11-13-7-5-4-6-8-13/h4-8,14,17H,9-12H2,1-3H3/t14-/m0/s1
• InChIKey: QKUHUJCLUFLGCI-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-benzylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-benzylpiperazine-1-carboxylate
• Synonyms: (S)-tert-butyl 2-benzylpiperazine-1-carboxylate

Database IDs

• CAS Number: 169447-86-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4993312
• LogD (pH = 7.4): 2.1778839
• Log P: 2.6272876
• Molar Refractivity: 79.4817 cm^3
• Polarizability: 31.441454 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%