tert-butyl 4-({1-[(tert-butoxy)carbonyl]-1H-imidazol-4-yl}(hydroxy)methyl)piperidine-1-carboxylate

• ChemBase ID: 806565
• Molecular Formular: C19H31N3O5
• Molecular Mass: 381.46654
• Monoisotopic Mass: 381.22637111
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)C(O)c1ncn(c1)C(=O)OC(C)(C)C
• Canonical SMILES: OC(c1ncn(c1)C(=O)OC(C)(C)C)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H31N3O5/c1-18(2,3)26-16(24)21-9-7-13(8-10-21)15(23)14-11-22(12-20-14)17(25)27-19(4,5)6/h11-13,15,23H,7-10H2,1-6H3
• InChIKey: UDGYTBIHNVKMNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-({1-[(tert-butoxy)carbonyl]-1H-imidazol-4-yl}(hydroxy)methyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{[1-(tert-butoxycarbonyl)imidazol-4-yl](hydroxy)methyl}piperidine-1-carboxylate
• Synonyms: TERT-BUTYL 4-((1-(TERT-BUTOXYCARBONYL)-1H-IMIDAZOL-4-YL)(HYDROXY)METHYL)PIPERIDINE-1-CARBOXYLATE

Database IDs

• CAS Number: 639089-41-1

CALCULATED PROPERTIES

• Acid pKa: 13.370921
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7605231
• LogD (pH = 7.4): 1.7614537
• Log P: 1.7614661
• Molar Refractivity: 99.7208 cm^3
• Polarizability: 39.202198 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%