rel-tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate

• ChemBase ID: 810243
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C1[C@H](N[C@H](CN1C(=O)OC(C)(C)C)C)C
• Canonical SMILES: C[C@@H]1N[C@H](C)CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5/h8-9,12H,6-7H2,1-5H3/t8-,9+
• InChIKey: NUZXPHIQZUYMOR-DTORHVGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate
• IUPAC Traditional name: rel-tert-butyl (3R,5S)-3,5-dimethylpiperazine-1-carboxylate
• Synonyms: 1-BOC-CIS-3,5-DIMETHYL-PIPERAZINE

Database IDs

• CAS Number: 1152111-14-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0322847
• LogD (pH = 7.4): 0.699908
• Log P: 1.3875363
• Molar Refractivity: 59.2815 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%