tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate

• ChemBase ID: 169134
• Molecular Formular: C10H18FNO3
• Molecular Mass: 219.2532232
• Monoisotopic Mass: 219.12707166
• SMILES: C1C(C(CN(C1)C(=O)OC(C)(C)C)F)O
• Canonical SMILES: OC1CCN(CC1F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18FNO3/c1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12/h7-8,13H,4-6H2,1-3H3
• InChIKey: XRNLYXKYODGLMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate
• Synonyms: 3-Fluoro-4-hydroxy-1-piperidinecarboxylic Acid 1,1-Dimethylethyl Ester; tert-Butyl 3-Fluoro-4-hydroxypiperidine-1-carboxylate; 3-Fluoro-4-hydroxy-1-piperidinecarboxylic Acid tert-Butyl Ester(Mixture of Diastereomers); tert-Butyl 3-fluoro-4-hydroxypiperidine-1-carboxylate

Database IDs

• CAS Number: 373604-28-5
• MDL Number: MFCD11977352
• PubChem SID: 162263266
• PubChem CID: 42609254

CALCULATED PROPERTIES

• Acid pKa: 13.819009
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6091713
• LogD (pH = 7.4): 0.6091711
• Log P: 0.6091713
• Molar Refractivity: 52.8178 cm^3
• Polarizability: 20.762484 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - F591910

3-Fluoro-4-hydroxy-1-piperidinecarboxylic Acid tert-Butyl Ester is used in the preparation of therapeutic GPR 119 modulators.