tert-butyl 4-{1-[(tert-butoxy)carbonyl]-1H-imidazole-4-carbonyl}piperidine-1-carboxylate

• ChemBase ID: 806566
• Molecular Formular: C19H29N3O5
• Molecular Mass: 379.45066
• Monoisotopic Mass: 379.21072104
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)c1ncn(c1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(c1ncn(c1)C(=O)OC(C)(C)C)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H29N3O5/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/h11-13H,7-10H2,1-6H3
• InChIKey: FPIFWACOAYGZQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{1-[(tert-butoxy)carbonyl]-1H-imidazole-4-carbonyl}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[1-(tert-butoxycarbonyl)imidazole-4-carbonyl]piperidine-1-carboxylate
• Synonyms: TERT-BUTYL 4-(1-(TERT-BUTOXYCARBONYL)-1H-IMIDAZOLE-4-CARBONYL)PIPERIDINE-1-CARBOXYLATE

Database IDs

• CAS Number: 639089-44-4

CALCULATED PROPERTIES

• Acid pKa: 14.648728
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1780102
• LogD (pH = 7.4): 2.1781032
• Log P: 2.1781044
• Molar Refractivity: 99.1698 cm^3
• Polarizability: 38.654854 Å^3
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%