tert-butyl (3R)-3-(3,4-difluorophenyl)piperazine-1-carboxylate

• ChemBase ID: 805520
• Molecular Formular: C15H20F2N2O2
• Molecular Mass: 298.3283064
• Monoisotopic Mass: 298.14928433
• SMILES: C1[C@H](NCCN1C(=O)OC(C)(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCN[C@@H](C1)c1ccc(c(c1)F)F)OC(C)(C)C
• InChI: InChI=1S/C15H20F2N2O2/c1-15(2,3)21-14(20)19-7-6-18-13(9-19)10-4-5-11(16)12(17)8-10/h4-5,8,13,18H,6-7,9H2,1-3H3/t13-/m0/s1
• InChIKey: QBNNRKZKLMCXLQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-(3,4-difluorophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R)-3-(3,4-difluorophenyl)piperazine-1-carboxylate
• Synonyms: (R)-3-(3,4-DIFLUORO-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3518838
• LogD (pH = 7.4): 2.5358045
• Log P: 2.6240304
• Molar Refractivity: 75.1595 cm^3
• Polarizability: 28.999477 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%