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

• ChemBase ID: 62209
• Molecular Formular: C14H20N2O5
• Molecular Mass: 296.319
• Monoisotopic Mass: 296.13722175
• SMILES: c1(cc(no1)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
• Canonical SMILES: O=C(N1CCC(CC1)c1noc(c1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O5/c1-14(2,3)20-13(19)16-6-4-9(5-7-16)10-8-11(12(17)18)21-15-10/h8-9H,4-7H2,1-3H3,(H,17,18)
• InChIKey: WQPJMDOHKXDVBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-[1-(tert-butoxycarbonyl)piperidin-4-yl]-1,2-oxazole-5-carboxylic acid
• Synonyms: 4-(5-Carboxy-isoxazol-3-yl)-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD21605840
• PubChem SID: 162027948
• PubChem CID: 66509383

CALCULATED PROPERTIES

• Acid pKa: 2.9269257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0951908
• LogD (pH = 7.4): -2.049135
• Log P: 1.4335164
• Molar Refractivity: 74.6519 cm^3
• Polarizability: 28.38102 Å^3
• Polar Surface Area: 92.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false