tert-butyl 2-Oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

Base Information

• Chemical Name: tert-butyl 2-Oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
• CAS No.: 114676-79-8
• Molecular Formula: C10H17NO3
• Molecular Weight: 199.24700
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID00556138
• Mol file: 114676-79-8.mol

Synonyms:tert-butyl 2-Oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate;114676-79-8;127708-09-2;MFCD08693704;2-Oxa-5-azabicyclo[2.2.1]heptane-5-carboxylic acid tert-butyl ester;tert-butyl 5-oxa-2-aza-bicyclo[2.2.1]heptane-2-carboxylate;5-Boc-5-azabicyclo[2.2.1]heptan-2-one;MFCD28502462;SCHEMBL3291082;DTXSID00556138;AKOS000279193;AKOS016843376;DS-4156;SB23061;SB45364;SB74209;SY097286;SY277328;CS-0042999;F14330;EN300-7253574;tert-Butyl2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

Chemical Property of tert-butyl 2-Oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

Chemical Property:

• Boiling Point: 272.5±33.0 °C(Predicted)
• PKA: -1.02±0.20(Predicted)
• PSA: 38.77000
• Density: 1.141±0.06 g/cm3(Predicted)
• LogP: 1.33250
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 199.12084340
• Heavy Atom Count: 14
• Complexity: 246

Purity/Quality:

97% ^*data from raw suppliers

tert-Butyl2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1CC2CC1CO2

Technology Process of tert-butyl 2-Oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

There total 7 articles about tert-butyl 2-Oxa-5-azabicyclo[2.2.1]heptane-5-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:

di-tert-butyl dicarbonate (24424-99-5) → (R)-2-Oxa-5-aza-bicyclo[2.2.1]heptane-5-carboxylic acid tert-butyl ester (114676-79-8,905306-11-8)

Guidance literature:

Multi-step reaction with 5 steps

1: 90 percent / triethylamine / CH₂Cl₂ / 12 h

2: 99 percent / imidazole / dimethylformamide / 1.5 h / Ambient temperature

3: 93 percent / lithium borohydride / tetrahydrofuran / 16 h

4: 94 percent / triethylamine / CH₂Cl₂ / 15 h

5: tetra-n-butylammonium fluoride

With 1H-imidazole; lithium borohydride; tetrabutyl ammonium fluoride; triethylamine; In tetrahydrofuran; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1021/jm00403a020

Reference yield:

(2R,4R)-1-tert-butyl 2-methyl 4-hydroxypyrrolidine-1,2-dicarboxylate (114676-69-6) → (R)-2-Oxa-5-aza-bicyclo[2.2.1]heptane-5-carboxylic acid tert-butyl ester (114676-79-8,905306-11-8)

Guidance literature:

Multi-step reaction with 4 steps

1: 99 percent / imidazole / dimethylformamide / 1.5 h / Ambient temperature

2: 93 percent / lithium borohydride / tetrahydrofuran / 16 h

3: 94 percent / triethylamine / CH₂Cl₂ / 15 h

4: tetra-n-butylammonium fluoride

With 1H-imidazole; lithium borohydride; tetrabutyl ammonium fluoride; triethylamine; In tetrahydrofuran; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1021/jm00403a020

Reference yield:

(2R,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine hydrochloride (114676-59-4) → (R)-2-Oxa-5-aza-bicyclo[2.2.1]heptane-5-carboxylic acid tert-butyl ester (114676-79-8,905306-11-8)

Guidance literature:

Multi-step reaction with 5 steps

1: 90 percent / triethylamine / CH₂Cl₂ / 12 h

2: 99 percent / imidazole / dimethylformamide / 1.5 h / Ambient temperature

3: 93 percent / lithium borohydride / tetrahydrofuran / 16 h

4: 94 percent / triethylamine / CH₂Cl₂ / 15 h

5: tetra-n-butylammonium fluoride

With 1H-imidazole; lithium borohydride; tetrabutyl ammonium fluoride; triethylamine; In tetrahydrofuran; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1021/jm00403a020

upstream raw materials:

(2R,4R)-4-(tert-Butyl-dimethyl-silanyloxy)-2-methanesulfonyloxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester

di-tert-butyl dicarbonate

(2R,4R)-1-tert-butyl 2-methyl 4-hydroxypyrrolidine-1,2-dicarboxylate

(2R,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine hydrochloride

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