tert-butyl (2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 805872
• Molecular Formular: C16H22F2N2O2
• Molecular Mass: 312.3548864
• Monoisotopic Mass: 312.16493439
• SMILES: [C@H]1(CNCCN1C(=O)OC(C)(C)C)Cc1cc(cc(c1)F)F
• Canonical SMILES: O=C(N1CCNC[C@H]1Cc1cc(F)cc(c1)F)OC(C)(C)C
• InChI: InChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)20-5-4-19-10-14(20)8-11-6-12(17)9-13(18)7-11/h6-7,9,14,19H,4-5,8,10H2,1-3H3/t14-/m1/s1
• InChIKey: LHHBLCPMRYNTPL-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-2-[(3,5-difluorophenyl)methyl]piperazine-1-carboxylate
• Synonyms: (R)-2-(3,5-DIFLUORO-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8286458
• LogD (pH = 7.4): 2.493419
• Log P: 2.9126916
• Molar Refractivity: 79.9145 cm^3
• Polarizability: 30.830393 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%