Ethyl 5-(2-(tert-butoxycarbonylamino)ethyl)-1,2,4-oxadiazole-3-carboxylate

Base Information

• Chemical Name: Ethyl 5-(2-(tert-butoxycarbonylamino)ethyl)-1,2,4-oxadiazole-3-carboxylate
• CAS No.: 652158-82-2
• Molecular Formula: C₁₂H₁₉N₃O₅
• Molecular Weight: 285.3
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID90467769
• Wikidata: Q72469998
• Mol file: 652158-82-2.mol

Synonyms:652158-82-2;ethyl 5-(2-(tert-butoxycarbonylamino)ethyl)-1,2,4-oxadiazole-3-carboxylate;Ethyl 5-(2-tert-butyloxycarbonylaminoethyl)-[1,2,4]oxadiazole-3-carboxylate;Ethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazole-3-carboxylate;ethyl5-(2-(tert-butoxycarbonylamino)ethyl)-1,2,4-oxadiazole-3-carboxylate;ethyl 5-(2-((tert-butoxycarbonyl)amino)ethyl)-1,2,4-oxadiazole-3-carboxylate;ethyl 5-{2-[(tert-butoxycarbonyl)amino]ethyl}-1,2,4-oxadiazole-3-carboxylate;SCHEMBL6328466;DTXSID90467769;NTZDWJCUXYYFLH-UHFFFAOYSA-N;CBB15882;MFCD10568205;AKOS005146374;AS-5035;ethyl 5-(2-{[(tert-butoxy)carbonyl]amino}ethyl)-1,2,4-oxadiazole-3-carboxylate;AM20100591;CS-0454609;FT-0735477;A15734;Ethyl 5-(2-BOC-aminoethyl)-1,2,4-oxadiazole-3-carboxylate;ethyl 5-(2-(tert-butoxycarbonyl)ethyl)-1,2,4-oxadiazole-3-carboxylate;Ethyl 5-{2-[(tert-butoxy)carbonylamino]ethyl}-1,2,4-oxadiazole-3-carboxylate

Chemical Property of Ethyl 5-(2-(tert-butoxycarbonylamino)ethyl)-1,2,4-oxadiazole-3-carboxylate

Chemical Property:

• PKA: 11.89±0.46(Predicted)
• PSA: 103.55000
• Density: 1.185g/cm³
• LogP: 1.70440
• Storage Temp.: 2-8°C
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 285.13247072
• Heavy Atom Count: 20
• Complexity: 343

Purity/Quality:

97% ^*data from raw suppliers

Ethyl 5-(2-tert-butyloxycarbonylaminoethyl)[1,2,4]oxadiazole-3-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=NOC(=N1)CCNC(=O)OC(C)(C)C

Technology Process of Ethyl 5-(2-(tert-butoxycarbonylamino)ethyl)-1,2,4-oxadiazole-3-carboxylate

There total 2 articles about Ethyl 5-(2-(tert-butoxycarbonylamino)ethyl)-1,2,4-oxadiazole-3-carboxylate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 78.0%

ethyl 2-oximinooxamate (1217428-98-2) + 3-tert-butoxycarbonylamino-propionic acid anhydride (120074-75-1) → ethyl 5-(2-((tert-butoxycarbonyl)amino)ethyl)-1,2,4-oxadiazole-3-carboxylate (652158-82-2)

Guidance literature:

In pyridine; at 20 ℃; for 6h; Heating / reflux;

Reference yield: 71.0%

ethyl 2-oximinooxamate (1217428-98-2) + 3-(tert-butyloxycarbonylamino)propionic acid (3303-84-2) → ethyl 5-(2-((tert-butoxycarbonyl)amino)ethyl)-1,2,4-oxadiazole-3-carboxylate (652158-82-2)

Guidance literature:

3-(tert-butyloxycarbonylamino)propionic acid; With 1,1'-carbonyldiimidazole; In tetrahydrofuran; at 0 - 20 ℃; for 1h;

ethyl 2-oximinooxamate; With pyridine; In tetrahydrofuran; for 2h; Heating / reflux;

Reference yield: 64.0%

ethyl 5-(2-((tert-butoxycarbonyl)amino)ethyl)-1,2,4-oxadiazole-3-carboxylate (652158-82-2) + 1-amino-3-phenoxy-isopropanol (4287-19-8,86809-26-9) → [2-[3-[[(2-hydroxy-3-phenoxypropyl)amino]carbonyl]-1,2,4-oxadiazole-5-yl]ethyl]carbamic acid tert-butyl ester

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In toluene; for 16h; Heating / reflux;

upstream raw materials:

ethyl 2-oximinooxamate

3-tert-butoxycarbonylamino-propionic acid anhydride

3-(tert-butyloxycarbonylamino)propionic acid

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