tert-butyl (3R)-3-(trifluoromethyl)piperazine-1-carboxylate

• ChemBase ID: 806038
• Molecular Formular: C10H17F3N2O2
• Molecular Mass: 254.2493896
• Monoisotopic Mass: 254.12421245
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(N1CCN[C@H](C1)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C10H17F3N2O2/c1-9(2,3)17-8(16)15-5-4-14-7(6-15)10(11,12)13/h7,14H,4-6H2,1-3H3/t7-/m1/s1
• InChIKey: WCGKHZHOGLVVPU-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-(trifluoromethyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R)-3-(trifluoromethyl)piperazine-1-carboxylate
• Synonyms: (R)-3-TRIFLUOROMETHYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 1240587-88-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.568259
• LogD (pH = 7.4): 1.569237
• Log P: 1.5692495
• Molar Refractivity: 55.5642 cm^3
• Polarizability: 21.319187 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%