tert-butyl (3S)-3-cyclohexylpiperazine-1-carboxylate

• ChemBase ID: 806062
• Molecular Formular: C15H28N2O2
• Molecular Mass: 268.39502
• Monoisotopic Mass: 268.21507815
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)C1CCCCC1
• Canonical SMILES: O=C(N1CCN[C@H](C1)C1CCCCC1)OC(C)(C)C
• InChI: InChI=1S/C15H28N2O2/c1-15(2,3)19-14(18)17-10-9-16-13(11-17)12-7-5-4-6-8-12/h12-13,16H,4-11H2,1-3H3/t13-/m1/s1
• InChIKey: KYRDQEBDGNCFSC-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-cyclohexylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-cyclohexylpiperazine-1-carboxylate
• Synonyms: (S)-3-CYCLOHEXYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.14000745
• LogD (pH = 7.4): 1.8692527
• Log P: 2.7284365
• Molar Refractivity: 75.8591 cm^3
• Polarizability: 30.32565 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%