tert-butyl (3R)-3-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate

• ChemBase ID: 805485
• Molecular Formular: C16H21F3N2O3
• Molecular Mass: 346.3447496
• Monoisotopic Mass: 346.1504272
• SMILES: C1[C@H](NCCN1C(=O)OC(C)(C)C)c1cc(ccc1)OC(F)(F)F
• Canonical SMILES: O=C(N1CCN[C@@H](C1)c1cccc(c1)OC(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C16H21F3N2O3/c1-15(2,3)24-14(22)21-8-7-20-13(10-21)11-5-4-6-12(9-11)23-16(17,18)19/h4-6,9,13,20H,7-8,10H2,1-3H3/t13-/m0/s1
• InChIKey: UCVHIGJDSKSIIS-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R)-3-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
• Synonyms: (R)-3-(3-TRIFLUOROMETHOXY-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2745197
• LogD (pH = 7.4): 3.6274102
• Log P: 3.769738
• Molar Refractivity: 77.797 cm^3
• Polarizability: 31.448242 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%