tert-butyl (2S)-2-[(3-fluorophenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 805701
• Molecular Formular: C16H23FN2O2
• Molecular Mass: 294.3644232
• Monoisotopic Mass: 294.17435621
• SMILES: [C@@H]1(CNCCN1C(=O)OC(C)(C)C)Cc1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)C[C@H]1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-8-7-18-11-14(19)10-12-5-4-6-13(17)9-12/h4-6,9,14,18H,7-8,10-11H2,1-3H3/t14-/m0/s1
• InChIKey: ASQDPKPMHZFDKB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-[(3-fluorophenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-[(3-fluorophenyl)methyl]piperazine-1-carboxylate
• Synonyms: (S)-2-(3-FLUORO-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6641331
• LogD (pH = 7.4): 2.3359292
• Log P: 2.7699895
• Molar Refractivity: 79.6981 cm^3
• Polarizability: 31.107615 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%