tert-butyl (2S,5R)-2,5-bis(2-methylpropyl)piperazine-1-carboxylate

• ChemBase ID: 806081
• Molecular Formular: C17H34N2O2
• Molecular Mass: 298.46406
• Monoisotopic Mass: 298.26202834
• SMILES: [C@@H]1(CN[C@@H](CN1C(=O)OC(C)(C)C)CC(C)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC[C@@H](N(C1)C(=O)OC(C)(C)C)CC(C)C)C
• InChI: InChI=1S/C17H34N2O2/c1-12(2)8-14-11-19(16(20)21-17(5,6)7)15(10-18-14)9-13(3)4/h12-15,18H,8-11H2,1-7H3/t14-,15+/m1/s1
• InChIKey: NBBAXAIIMROXQY-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S,5R)-2,5-bis(2-methylpropyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S,5R)-2,5-bis(2-methylpropyl)piperazine-1-carboxylate
• Synonyms: (2S,5R)-2,5-DIISOBUTYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.289762
• LogD (pH = 7.4): 3.0169659
• Log P: 3.8957565
• Molar Refractivity: 86.6287 cm^3
• Polarizability: 34.738434 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%