tert-butyl (3S)-3-(2,6-difluorophenyl)piperazine-1-carboxylate

• ChemBase ID: 805513
• Molecular Formular: C15H20F2N2O2
• Molecular Mass: 298.3283064
• Monoisotopic Mass: 298.14928433
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)c1c(cccc1F)F
• Canonical SMILES: O=C(N1CCN[C@H](C1)c1c(F)cccc1F)OC(C)(C)C
• InChI: InChI=1S/C15H20F2N2O2/c1-15(2,3)21-14(20)19-8-7-18-12(9-19)13-10(16)5-4-6-11(13)17/h4-6,12,18H,7-9H2,1-3H3/t12-/m1/s1
• InChIKey: MGDSEVMUJDNAAB-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-(2,6-difluorophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-(2,6-difluorophenyl)piperazine-1-carboxylate
• Synonyms: (S)-3-(2,6-DIFLUORO-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.156363
• LogD (pH = 7.4): 2.613564
• Log P: 2.6240304
• Molar Refractivity: 75.1595 cm^3
• Polarizability: 29.001251 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%