tert-Butyl 3-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate

Base Information

• Chemical Name: tert-Butyl 3-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate
• CAS No.: 359779-74-1
• Molecular Formula: C12H19NO3
• Molecular Weight: 225.28400
• European Community (EC) Number: 833-878-6
• ChEMBL ID: CHEMBL4919337
• Nikkaji Number: J1.599.783D
• Mol file: 359779-74-1.mol

Synonyms:tert-Butyl 3-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate;359779-74-1;t-Butyl 3-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate;tert-butyl3-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate;SCHEMBL2078744;CHEMBL4919337;ACKCXFPGKUJMPX-UHFFFAOYSA-N;MFCD17016765;3-oxo-6-Azabicyclo[3.2.1]octane-6-carboxylic acid 1,1-dimethylethyl ester;AKOS022178766;AM805825;AS-70176;CS-0036613;EN300-257896;W14551;Z1505703005

Chemical Property of tert-Butyl 3-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate

Chemical Property:

• PSA: 46.61000
• LogP: 1.91280
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 225.13649347
• Heavy Atom Count: 16
• Complexity: 319

Purity/Quality:

97% ^*data from raw suppliers

tert-Butyl3-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1CC2CC1CC(=O)C2

Technology Process of tert-Butyl 3-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate

There total 6 articles about tert-Butyl 3-oxo-6-azabicyclo[3.2.1]octane-6-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: 87.0%

3-(2-oxo-propyl)-2,3-dihydro-pyrrole-1-carboxylic acid tert-butyl ester (1026430-62-5) → tert-butyl 3-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate (359779-74-1)

Guidance literature:

With pyridinium p-toluenesulfonate; In ethanol; for 72h; Heating;

DOI:10.1021/ja010542w

Reference yield: 63.0%

C7H11NO*ClH (1378821-66-9) + di-tert-butyl dicarbonate (24424-99-5) → tert-butyl 3-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate (359779-74-1)

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 20 ℃; for 64h;

Reference yield:

di-tert-butyl dicarbonate (24424-99-5) → tert-butyl 3-oxo-6-azabicyclo[3.2.1]octane-6-carboxylate (359779-74-1)

Guidance literature:

Multi-step reaction with 4 steps

1: 335 mg / dimethylaminopyridine / CH₂Cl₂ / 10 h / 20 °C

2: 85 percent / acetonitrile / 1 h / 20 °C / UV-irradiation

3: ethanol / Heating

4: 87 percent / pyridinium p-toluenesulfonate / ethanol / 72 h / Heating

With dmap; pyridinium p-toluenesulfonate; In ethanol; dichloromethane; acetonitrile; 3: retro-Mannich fragmentation;

DOI:10.1021/ja010542w

upstream raw materials:

3-(2-oxo-propyl)-2,3-dihydro-pyrrole-1-carboxylic acid tert-butyl ester

di-tert-butyl dicarbonate

(E)-4-Allylamino-but-3-en-2-one

allyl-(3-oxo-but-1-enyl)-carbamic acid tert-butyl ester

Downstream raw materials:

6-azabicyclo[3.2.1]octan-3-one

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