1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 268123
• Molecular Formular: C14H22N4O4
• Molecular Mass: 310.34888
• Monoisotopic Mass: 310.1641052
• SMILES: c1(nnn(c1C)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1C)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C14H22N4O4/c1-9-11(12(19)20)15-16-18(9)10-5-7-17(8-6-10)13(21)22-14(2,3)4/h10H,5-8H2,1-4H3,(H,19,20)
• InChIKey: ZJLZPWSCQSEPDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-[1-(tert-butoxycarbonyl)piperidin-4-yl]-5-methyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD16547726
• PubChem SID: 164324033
• PubChem CID: 47003228

CALCULATED PROPERTIES

• Acid pKa: 2.8549984
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4034379
• LogD (pH = 7.4): -2.2993896
• Log P: 1.1901759
• Molar Refractivity: 90.5038 cm^3
• Polarizability: 30.084627 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.094

Product Information

• Purity: 95%