tert-butyl (2S)-2-(2-fluorophenyl)piperazine-1-carboxylate

• ChemBase ID: 805400
• Molecular Formular: C15H21FN2O2
• Molecular Mass: 280.3378432
• Monoisotopic Mass: 280.15870614
• SMILES: [C@@H]1(CNCCN1C(=O)OC(C)(C)C)c1c(cccc1)F
• Canonical SMILES: O=C(N1CCNC[C@@H]1c1ccccc1F)OC(C)(C)C
• InChI: InChI=1S/C15H21FN2O2/c1-15(2,3)20-14(19)18-9-8-17-10-13(18)11-6-4-5-7-12(11)16/h4-7,13,17H,8-10H2,1-3H3/t13-/m1/s1
• InChIKey: LTMRWHLACNGEAE-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(2-fluorophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(2-fluorophenyl)piperazine-1-carboxylate
• Synonyms: (S)-2-(2-FLUORO-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7523248
• LogD (pH = 7.4): 2.2554395
• Log P: 2.4813282
• Molar Refractivity: 74.9431 cm^3
• Polarizability: 29.269213 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%