tert-butyl N-(4-formyl-5-methyl-1,2-oxazol-3-yl)carbamate

• ChemBase ID: 802089
• Molecular Formular: C10H14N2O4
• Molecular Mass: 226.22916
• Monoisotopic Mass: 226.09535694
• SMILES: N(C(=O)OC(C)(C)C)c1noc(c1C=O)C
• Canonical SMILES: O=Cc1c(noc1C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H14N2O4/c1-6-7(5-13)8(12-16-6)11-9(14)15-10(2,3)4/h5H,1-4H3,(H,11,12,14)
• InChIKey: LEGBNGZWEGHGCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-formyl-5-methyl-1,2-oxazol-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-formyl-5-methyl-1,2-oxazol-3-yl)carbamate
• Synonyms: TERT-BUTYL (4-FORMYL-5-METHYLISOXAZOL-3-YL)CARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 12.227147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7552735
• LogD (pH = 7.4): 1.7552674
• Log P: 1.7552736
• Molar Refractivity: 59.8394 cm^3
• Polarizability: 21.21262 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%