tert-butyl 3-(2H-1,2,3,4-tetrazol-5-yl)piperidine-1-carboxylate

• ChemBase ID: 801643
• Molecular Formular: C11H19N5O2
• Molecular Mass: 253.30086
• Monoisotopic Mass: 253.15387487
• SMILES: C1CCN(CC1c1n[nH]nn1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]nn1)OC(C)(C)C
• InChI: InChI=1S/C11H19N5O2/c1-11(2,3)18-10(17)16-6-4-5-8(7-16)9-12-14-15-13-9/h8H,4-7H2,1-3H3,(H,12,13,14,15)
• InChIKey: IJGIPCAPKVENLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2H-1,2,3,4-tetrazol-5-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2H-1,2,3,4-tetrazol-5-yl)piperidine-1-carboxylate
• Synonyms: TERT-BUTYL 3-(2H-TETRAZOL-5-YL)PIPERIDINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 6.3441234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4586337
• LogD (pH = 7.4): 0.5430372
• Log P: 1.5150025
• Molar Refractivity: 67.9062 cm^3
• Polarizability: 25.054054 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%