(1,1-Dimethyl-2-oxoethyl)carbamic acid benzyl ester

Base Information

• Chemical Name: (1,1-Dimethyl-2-oxoethyl)carbamic acid benzyl ester
• CAS No.: 114856-91-6
• Molecular Formula: C12H15NO3
• Molecular Weight: 221.256
• DSSTox Substance ID: DTXSID70561875
• Wikidata: Q82445788
• Mol file: 114856-91-6.mol

Synonyms:114856-91-6;(1,1-Dimethyl-2-oxoethyl)carbamic acid benzyl ester;BENZYL N-(2-METHYL-1-OXOPROPAN-2-YL)CARBAMATE;Carbamic acid, N-(1,1-dimethyl-2-oxoethyl)-, phenylmethyl ester;Benzyl (2-methyl-1-oxopropan-2-yl)carbamate;SCHEMBL567435;DTXSID70561875;DNFWFQPRWSKKDA-UHFFFAOYSA-N;AT30101;2-(benzyloxycarbonylamino)-2-methylpropanal;benzyl (1,1-dimethyl-2-oxoethyl)carbamate;benzyl N-(1,1-dimethyl-2-oxo-ethyl)carbamate;A1-03520;(1,1-Dimethyl-2-oxo-ethyl)-carbamic acid benzyl ester

Chemical Property of (1,1-Dimethyl-2-oxoethyl)carbamic acid benzyl ester

Chemical Property:

• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 221.10519334
• Heavy Atom Count: 16
• Complexity: 245

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C=O)NC(=O)OCC1=CC=CC=C1

Technology Process of (1,1-Dimethyl-2-oxoethyl)carbamic acid benzyl ester

There total 8 articles about (1,1-Dimethyl-2-oxoethyl)carbamic acid benzyl ester 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%

2-benzyloxycarbonylamino-2-methylpropanol (62471-40-3) → benzyl (2-methyl-1-oxopropan-2-yl)carbamate (114856-91-6)

Guidance literature:

With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione; In ethyl acetate; Reflux;

DOI:10.1002/chem.201302732

Reference yield: 98.0%

benzyl 1-(methoxy(methyl)amino)-2-methyl-1-oxopropan-2-ylcarbamate (875549-00-1) → benzyl (2-methyl-1-oxopropan-2-yl)carbamate (114856-91-6)

Guidance literature:

With diisobutylaluminium hydride; In tetrahydrofuran; toluene; at -78 ℃; for 4h; Inert atmosphere;

DOI:10.1021/jm200484c

Reference yield:

benzyl chloroformate (501-53-1,94274-21-2) → benzyl (2-methyl-1-oxopropan-2-yl)carbamate (114856-91-6)

Guidance literature:

Multi-step reaction with 2 steps

1: K₂CO₃ / tetrahydrofuran; H₂O / 2.17 h / 0 - 20 °C

2: 1.) DMSO, COCl₂, 2.) Et₃N / 1.) CH₂Cl₂, -63 deg C, 20 min, 2.) CH₂Cl₂, -63 deg C, 20 min

With potassium carbonate; dimethyl sulfoxide; triethylamine; In tetrahydrofuran; water;

DOI:10.1021/ja00083a017

upstream raw materials:

2-benzyloxycarbonylamino-2-methylpropanol

benzyl chloroformate

ethyl 2-(((benzyloxy)carbonyl)amino)-2-methylpropanoate

benzyl 1-(methoxy(methyl)amino)-2-methyl-1-oxopropan-2-ylcarbamate

Downstream raw materials:

((2S,3R)-2,3-Dihydroxy-1,1-dimethyl-decyl)-carbamic acid benzyl ester

(3,4-syn)-2--2-methylundecane-4,5-diol

(S)-2-[(S)-2-(2-Benzyloxycarbonylamino-2-methyl-propylamino)-3-phenyl-propionylamino]-4-methyl-pentanoic acid methyl ester

benzyl {2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-1,1-dimethylethyl}carbamate

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