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

• ChemBase ID: 801642
• Molecular Formular: C12H20N4O2
• Molecular Mass: 252.3128
• Monoisotopic Mass: 252.1586259
• SMILES: C1CCN(CC1n1nncc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)n1nncc1)OC(C)(C)C
• InChI: InChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)15-7-4-5-10(9-15)16-8-6-13-14-16/h6,8,10H,4-5,7,9H2,1-3H3
• InChIKey: JJUBGHZOMFCLKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4045769
• LogD (pH = 7.4): 1.4045842
• Log P: 1.4045842
• Molar Refractivity: 78.2491 cm^3
• Polarizability: 25.889368 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%