ethyl 2-{[(tert-butoxy)carbonyl]amino}-1,3-oxazole-5-carboxylate

• ChemBase ID: 75555
• Molecular Formular: C11H16N2O5
• Molecular Mass: 256.25514
• Monoisotopic Mass: 256.10592162
• SMILES: n1c(oc(c1)C(=O)OCC)NC(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)c1cnc(o1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H16N2O5/c1-5-16-8(14)7-6-12-9(17-7)13-10(15)18-11(2,3)4/h6H,5H2,1-4H3,(H,12,13,15)
• InChIKey: KKWALHUVCIYBSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(tert-butoxy)carbonyl]amino}-1,3-oxazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-[(tert-butoxycarbonyl)amino]-1,3-oxazole-5-carboxylate
• Synonyms: Ethyl 2-((tert-butoxycarbonyl)amino)oxazole-5-carboxylate; Ethyl 2-[(tert-butoxycarbonyl)amino]-1,3-oxazole-5-carboxylate; Ethyl 2-amino-1,3-oxazole-5-carboxylate, N-BOC protected 98%

Database IDs

• CAS Number: 941294-50-4
• MDL Number: MFCD09475909
• PubChem SID: 162040473
• PubChem CID: 26369933

CALCULATED PROPERTIES

• Acid pKa: 11.545381
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.790634
• LogD (pH = 7.4): 1.7906048
• Log P: 1.7906344
• Molar Refractivity: 63.1843 cm^3
• Polarizability: 23.854221 Å^3
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%