tert-butyl 3-(1,2-oxazol-5-yl)piperidine-1-carboxylate

• ChemBase ID: 801648
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: C1CCN(CC1c1oncc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1ccno1)OC(C)(C)C
• InChI: InChI=1S/C13H20N2O3/c1-13(2,3)17-12(16)15-8-4-5-10(9-15)11-6-7-14-18-11/h6-7,10H,4-5,8-9H2,1-3H3
• InChIKey: CWNKHIYXNKUPHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(1,2-oxazol-5-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(1,2-oxazol-5-yl)piperidine-1-carboxylate
• Synonyms: TERT-BUTYL 3-ISOXAZOL-5-YLPIPERIDINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6096529
• LogD (pH = 7.4): 1.6096534
• Log P: 1.6096534
• Molar Refractivity: 67.7718 cm^3
• Polarizability: 25.937187 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%