tert-butyl 3-(1H-imidazol-2-yl)piperidine-1-carboxylate

• ChemBase ID: 801645
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: C1CCN(CC1c1[nH]ccn1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)OC(C)(C)C
• InChI: InChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-8-4-5-10(9-16)11-14-6-7-15-11/h6-7,10H,4-5,8-9H2,1-3H3,(H,14,15)
• InChIKey: MNDQVEBOPUBTAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(1H-imidazol-2-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(1H-imidazol-2-yl)piperidine-1-carboxylate
• Synonyms: TERT-BUTYL 3-(1H-IMIDAZOL-2-YL)PIPERIDINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 12.868119
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.76451206
• LogD (pH = 7.4): 1.4777951
• Log P: 1.5205189
• Molar Refractivity: 68.7262 cm^3
• Polarizability: 26.74394 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%