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

• ChemBase ID: 54145
• Molecular Formular: C12H19N3O5
• Molecular Mass: 285.29636
• Monoisotopic Mass: 285.13247072
• SMILES: c1(C(=O)OCC)nc(on1)CCNC(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)c1noc(n1)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19N3O5/c1-5-18-10(16)9-14-8(20-15-9)6-7-13-11(17)19-12(2,3)4/h5-7H2,1-4H3,(H,13,17)
• InChIKey: NTZDWJCUXYYFLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 652158-82-2
• MDL Number: MFCD10568205
• PubChem SID: 162058908
• PubChem CID: 11507493

CALCULATED PROPERTIES

• Acid pKa: 14.309905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7864362
• LogD (pH = 7.4): 1.7864362
• Log P: 1.3864362
• Molar Refractivity: 70.4817 cm^3
• Polarizability: 26.697575 Å^3
• Polar Surface Area: 103.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%