tert-butyl 3-(1,2-oxazol-3-yl)piperidine-1-carboxylate

• ChemBase ID: 801647
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: C1CCN(CC1c1nocc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nocc1)OC(C)(C)C
• InChI: InChI=1S/C13H20N2O3/c1-13(2,3)18-12(16)15-7-4-5-10(9-15)11-6-8-17-14-11/h6,8,10H,4-5,7,9H2,1-3H3
• InChIKey: YJZHCTVZIFPKHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(1,2-oxazol-3-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(1,2-oxazol-3-yl)piperidine-1-carboxylate
• Synonyms: TERT-BUTYL 3-ISOXAZOL-3-YLPIPERIDINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0118396
• LogD (pH = 7.4): 2.0118399
• Log P: 2.0118399
• Molar Refractivity: 67.3642 cm^3
• Polarizability: 25.937193 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%