tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperazine-1-carboxylate

• ChemBase ID: 38337
• Molecular Formular: C15H21FN2O3
• Molecular Mass: 296.3372432
• Monoisotopic Mass: 296.15362076
• SMILES: c1(c(c(ccc1)F)N1CCN(CC1)C(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(N1CCN(CC1)c1c(O)cccc1F)OC(C)(C)C
• InChI: InChI=1S/C15H21FN2O3/c1-15(2,3)21-14(20)18-9-7-17(8-10-18)13-11(16)5-4-6-12(13)19/h4-6,19H,7-10H2,1-3H3
• InChIKey: VVKZOKZWEJRWRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperazine-1-carboxylate
• Synonyms: 2-(4-Boc-piperazino-1-yl)-3-fluorophenol

Database IDs

• MDL Number: MFCD11849906
• PubChem SID: 161001644
• PubChem CID: 46737221

CALCULATED PROPERTIES

• Acid pKa: 9.287092
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6676204
• LogD (pH = 7.4): 2.662127
• Log P: 2.667691
• Molar Refractivity: 78.4344 cm^3
• Polarizability: 29.545816 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false