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

• ChemBase ID: 801659
• Molecular Formular: C11H19N5O2
• Molecular Mass: 253.30086
• Monoisotopic Mass: 253.15387487
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)c1n[nH]nn1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]nn1)OC(C)(C)C
• InChI: InChI=1S/C11H19N5O2/c1-11(2,3)18-10(17)16-6-4-8(5-7-16)9-12-14-15-13-9/h8H,4-7H2,1-3H3,(H,12,13,14,15)
• InChIKey: YATXQENSVJAHPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 6.348026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3131653
• LogD (pH = 7.4): 0.39974102
• Log P: 1.3690629
• Molar Refractivity: 68.0602 cm^3
• Polarizability: 25.054113 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%