tert-butyl (2S)-2-[(2,4-difluorophenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 805845
• Molecular Formular: C16H22F2N2O2
• Molecular Mass: 312.3548864
• Monoisotopic Mass: 312.16493439
• SMILES: [C@@H]1(CNCCN1C(=O)OC(C)(C)C)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)C[C@H]1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)20-7-6-19-10-13(20)8-11-4-5-12(17)9-14(11)18/h4-5,9,13,19H,6-8,10H2,1-3H3/t13-/m0/s1
• InChIKey: LXTVWNLGTHKWGL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-[(2,4-difluorophenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-[(2,4-difluorophenyl)methyl]piperazine-1-carboxylate
• Synonyms: (S)-2-(2,4-DIFLUORO-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8512226
• LogD (pH = 7.4): 2.5083568
• Log P: 2.9126916
• Molar Refractivity: 79.9145 cm^3
• Polarizability: 30.830317 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%