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

• ChemBase ID: 801646
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: C1CCN(CC1c1n(ccn1)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)OC(C)(C)C
• InChI: InChI=1S/C14H23N3O2/c1-14(2,3)19-13(18)17-8-5-6-11(10-17)12-15-7-9-16(12)4/h7,9,11H,5-6,8,10H2,1-4H3
• InChIKey: VKJZQRMETIQNOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0618267
• LogD (pH = 7.4): 1.7134123
• Log P: 1.744195
• Molar Refractivity: 73.6229 cm^3
• Polarizability: 28.501154 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%