tert-butyl 4-[5-(methoxycarbonyl)-1,2-oxazol-3-yl]piperidine-1-carboxylate

• ChemBase ID: 62208
• Molecular Formular: C15H22N2O5
• Molecular Mass: 310.34558
• Monoisotopic Mass: 310.15287181
• SMILES: c1(cc(no1)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1onc(c1)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O5/c1-15(2,3)21-14(19)17-7-5-10(6-8-17)11-9-12(22-16-11)13(18)20-4/h9-10H,5-8H2,1-4H3
• InChIKey: IDUYXUBYRNBTGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[5-(methoxycarbonyl)-1,2-oxazol-3-yl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[5-(methoxycarbonyl)-1,2-oxazol-3-yl]piperidine-1-carboxylate
• Synonyms: 4-(5-Methoxycarbonyl-isoxazol-3-yl)-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD21605839
• PubChem SID: 162027947
• PubChem CID: 66509377

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7794104
• LogD (pH = 7.4): 1.7794104
• Log P: 1.7794104
• Molar Refractivity: 79.421 cm^3
• Polarizability: 30.442846 Å^3
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false