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

• ChemBase ID: 64195
• Molecular Formular: C12H18N2O5
• Molecular Mass: 270.28172
• Monoisotopic Mass: 270.12157169
• SMILES: c1(noc(c1)CNC(=O)OC(C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc(c1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H18N2O5/c1-5-17-10(15)9-6-8(19-14-9)7-13-11(16)18-12(2,3)4/h6H,5,7H2,1-4H3,(H,13,16)
• InChIKey: XMBGWRAQFDOMCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-({[(tert-butoxy)carbonyl]amino}methyl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-{[(tert-butoxycarbonyl)amino]methyl}-1,2-oxazole-3-carboxylate
• Synonyms: Ethyl 5-{[(tert-butoxycarbonyl)amino]methyl}-1,2-oxazole-3-carboxylate; 5-{[(tert-Butoxycarbonyl)amino]methyl}-3-(ethoxycarbonyl)-1,2-oxazole; Ethyl 5-(aminomethyl)isoxazole-3-carboxylate, 5-BOC protected; Ethyl 5-(N-Boc)aminomethylisoxazole-3-carboxylate

Database IDs

• CAS Number: 253196-37-1
• MDL Number: MFCD08274848
• PubChem SID: 162029934
• PubChem CID: 10588096

CALCULATED PROPERTIES

• Acid pKa: 13.082776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4217933
• LogD (pH = 7.4): 1.4217926
• Log P: 1.4217935
• Molar Refractivity: 67.1258 cm^3
• Polarizability: 25.681551 Å^3
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%