ethyl 5-({[(tert-butoxy)carbonyl]amino}methyl)-1,2,4-oxadiazole-3-carboxylate

• ChemBase ID: 287858
• Molecular Formular: C11H17N3O5
• Molecular Mass: 271.26978
• Monoisotopic Mass: 271.11682066
• SMILES: O=C(c1noc(CNC(=O)OC(C)(C)C)n1)OCC
• Canonical SMILES: CCOC(=O)c1noc(n1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17N3O5/c1-5-17-9(15)8-13-7(19-14-8)6-12-10(16)18-11(2,3)4/h5-6H2,1-4H3,(H,12,16)
• InChIKey: MOPZSTLPRGHTKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-({[(tert-butoxy)carbonyl]amino}methyl)-1,2,4-oxadiazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-{[(tert-butoxycarbonyl)amino]methyl}-1,2,4-oxadiazole-3-carboxylate
• Synonyms: Ethyl 5-((tert-butoxycarbonylamino)methyl)-1,2,4-oxadiazole-3-carboxylate

Database IDs

• CAS Number: 164029-34-9
• MDL Number: MFCD16876096
• PubChem SID: 180673389
• PubChem CID: 10355817

CALCULATED PROPERTIES

• Acid pKa: 12.749736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5956558
• LogD (pH = 7.4): 1.5956541
• Log P: 1.1956558
• Molar Refractivity: 65.7823 cm^3
• Polarizability: 24.881582 Å^3
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%