2-Boc-5-oxo-octahydro-isoindole

Base Information

• Chemical Name: 2-Boc-5-oxo-octahydro-isoindole
• CAS No.: 203661-68-1
• Molecular Formula: C13H21NO3
• Molecular Weight: 239.31074
• European Community (EC) Number: 965-390-5
• Mol file: 203661-68-1.mol

Synonyms:203661-68-1;2-Boc-5-oxo-octahydro-isoindole;tert-Butyl 5-oxohexahydro-1H-isoindole-2(3H)-carboxylate;tert-butyl 5-oxo-octahydro-1H-isoindole-2-carboxylate;1469445-12-2;tert-butyl 6-oxo-3,3a,4,5,7,7a-hexahydro-1H-isoindole-2-carboxylate;MFCD23105947;2H-Isoindole-2-carboxylic acid, octahydro-5-oxo-, 1,1-dimethylethyl ester;SCHEMBL6747266;KEEXIHAGXWAFOF-UHFFFAOYSA-N;AKOS023210548;PB36520;SB20605;AS-34680;DA-43320;SY042398;DB-119489;CS-0046602;tert-butyl 5-oxo-octahydro-1H-isoindole-2-;2-Boc-5-oxo-octahydro-isoindole, AldrichCPR;EN300-249257;A879683;8-(tert-Butoxycarbonyl)-8-azabicyclo[4.3.0]nonan-3-one;TERT-BUTYL 5-OXO-HEXAHYDRO-1H-ISOINDOLE-2-CARBOXYLATE

Chemical Property of 2-Boc-5-oxo-octahydro-isoindole

Chemical Property:

• PSA: 46.61000
• LogP: 2.16040
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 239.15214353
• Heavy Atom Count: 17
• Complexity: 332

Purity/Quality:

97% ^*data from raw suppliers

2-Boc-5-oxo-octahydro-isoindole AldrichCPR ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1CC2CCC(=O)CC2C1

Technology Process of 2-Boc-5-oxo-octahydro-isoindole

There total 6 articles about 2-Boc-5-oxo-octahydro-isoindole 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: 100.0%

tert-butyl 5-hydroxyhexahydro-1H-isoindole-2(3H)-carboxylate (203661-67-0,318502-89-5,2007919-65-3) → tert-butyl 5-oxohexahydro-1H-isoindole-2(3H)-carboxylate (203661-68-1)

Guidance literature:

With phthalic acid dimethyl ester; In dichloromethane; at 0 - 20 ℃;

Reference yield:

oxalyl dichloride (79-37-8) + tert-butyl 5-hydroxyhexahydro-1H-isoindole-2(3H)-carboxylate (203661-67-0,318502-89-5,2007919-65-3) → tert-butyl 5-oxohexahydro-1H-isoindole-2(3H)-carboxylate (203661-68-1)

Guidance literature:

With sodium chloride; dimethyl sulfoxide; triethylamine; In dichloromethane;

Reference yield:

1,2,3,6-tertahydrophthalimide (85-40-5) → tert-butyl 5-oxohexahydro-1H-isoindole-2(3H)-carboxylate (203661-68-1)

Guidance literature:

Multi-step reaction with 4 steps

1.1: lithium aluminium tetrahydride / tetrahydrofuran / 18 h / 0 - 60 °C

2.1: triethylamine / dichloromethane / 21.5 h / 0 - 20 °C

3.1: dimethylsulfide borane complex / tetrahydrofuran / 0 - 20 °C

3.2: 1.5 h / 0 - 60 °C

4.1: phthalic acid dimethyl ester / dichloromethane / 0 - 20 °C

With lithium aluminium tetrahydride; phthalic acid dimethyl ester; dimethylsulfide borane complex; triethylamine; In tetrahydrofuran; dichloromethane;

upstream raw materials:

oxalyl dichloride

tert-butyl 5-hydroxyhexahydro-1H-isoindole-2(3H)-carboxylate

1,2,3,6-tertahydrophthalimide

2,3,3a,4,7,7a-hexahydro-1H-isoindole

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