tert-butyl 3-(1H-imidazol-4-yl)piperidine-1-carboxylate

• ChemBase ID: 801649
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: C1CCN(CC1c1nc[nH]c1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1c[nH]cn1)OC(C)(C)C
• InChI: InChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-6-4-5-10(8-16)11-7-14-9-15-11/h7,9-10H,4-6,8H2,1-3H3,(H,14,15)
• InChIKey: XRTZVSRCSQPVGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(1H-imidazol-4-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(1H-imidazol-4-yl)piperidine-1-carboxylate
• Synonyms: TERT-BUTYL 3-(1H-IMIDAZOL-4-YL)PIPERIDINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 13.055803
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.77026427
• LogD (pH = 7.4): 1.484093
• Log P: 1.5288243
• Molar Refractivity: 68.877 cm^3
• Polarizability: 26.743414 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%