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

• ChemBase ID: 800781
• Molecular Formular: C14H20N2O5
• Molecular Mass: 296.319
• Monoisotopic Mass: 296.13722175
• SMILES: o1c(nc(c1)C(=O)O)C1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1occ(n1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O5/c1-14(2,3)21-13(19)16-6-4-9(5-7-16)11-15-10(8-20-11)12(17)18/h8-9H,4-7H2,1-3H3,(H,17,18)
• InChIKey: UGZIVTFRKNAYGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 922516-08-3

CALCULATED PROPERTIES

• Acid pKa: 3.9260147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11222537
• LogD (pH = 7.4): -1.7315512
• Log P: 1.4684061
• Molar Refractivity: 73.519 cm^3
• Polarizability: 28.376122 Å^3
• Polar Surface Area: 92.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: .97