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

• ChemBase ID: 24986
• Molecular Formular: C14H22N4O4
• Molecular Mass: 310.34888
• Monoisotopic Mass: 310.1641052
• SMILES: c1(nnn(c1)CC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C14H22N4O4/c1-14(2,3)22-13(21)17-6-4-10(5-7-17)8-18-9-11(12(19)20)15-16-18/h9-10H,4-8H2,1-3H3,(H,19,20)
• InChIKey: WMPRTQFVSNQREI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971842
• PubChem SID: 160988293
• PubChem CID: 25219688

CALCULATED PROPERTIES

• Acid pKa: 3.0245597
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9891221
• LogD (pH = 7.4): -2.0204146
• Log P: 1.4512153
• Molar Refractivity: 90.1721 cm^3
• Polarizability: 30.083393 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false