tert-butyl 4-[(6-chloropyridin-2-yl)methyl]-4-hydroxypiperidine-1-carboxylate

• ChemBase ID: 798775
• Molecular Formular: C16H23ClN2O3
• Molecular Mass: 326.81842
• Monoisotopic Mass: 326.13972029
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)(O)Cc1nc(ccc1)Cl
• Canonical SMILES: O=C(N1CCC(CC1)(O)Cc1cccc(n1)Cl)OC(C)(C)C
• InChI: InChI=1S/C16H23ClN2O3/c1-15(2,3)22-14(20)19-9-7-16(21,8-10-19)11-12-5-4-6-13(17)18-12/h4-6,21H,7-11H2,1-3H3
• InChIKey: JOFZOWFZIPRHLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(6-chloropyridin-2-yl)methyl]-4-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(6-chloropyridin-2-yl)methyl]-4-hydroxypiperidine-1-carboxylate
• Synonyms: tert-butyl 4-((6-chloropyridin-2-yl)methyl)-4-hydroxypiperidine-1-carboxylate

Database IDs

• CAS Number: 1184932-41-9

CALCULATED PROPERTIES

• Acid pKa: 14.433122
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9816262
• LogD (pH = 7.4): 1.9816498
• Log P: 1.9816501
• Molar Refractivity: 85.8014 cm^3
• Polarizability: 33.37388 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%