methyl 4-(3-hydroxy-1,2-oxazol-5-yl)piperidine-1-carboxylate

• ChemBase ID: 114770
• Molecular Formular: C10H14N2O4
• Molecular Mass: 226.22916
• Monoisotopic Mass: 226.09535694
• SMILES: c1c(onc1O)C1CCN(C(=O)OC)CC1
• Canonical SMILES: COC(=O)N1CCC(CC1)c1onc(c1)O
• InChI: InChI=1S/C10H14N2O4/c1-15-10(14)12-4-2-7(3-5-12)8-6-9(13)11-16-8/h6-7H,2-5H2,1H3,(H,11,13)
• InChIKey: QWHNZNGBLKDLEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-hydroxy-1,2-oxazol-5-yl)piperidine-1-carboxylate
• IUPAC Traditional name: methyl 4-(3-hydroxy-1,2-oxazol-5-yl)piperidine-1-carboxylate
• Synonyms: 4-(3-Hydroxy-isoxazol-5-yl)-piperidine-1-carboxylic acid methyl ester

Database IDs

• MDL Number: MFCD06496339
• PubChem SID: 162099674
• PubChem CID: 4736812

CALCULATED PROPERTIES

• Acid pKa: 5.957617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6803035
• LogD (pH = 7.4): -0.36235845
• Log P: 0.80502915
• Molar Refractivity: 56.3594 cm^3
• Polarizability: 21.12063 Å^3
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.882

Product Information

• Purity: 95+%