(R)-Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate

Base Information

• Chemical Name: (R)-Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
• CAS No.: 428518-36-9
• Molecular Formula: C13H15 N O3
• Molecular Weight: 233.2631
• European Community (EC) Number: 674-587-2
• DSSTox Substance ID: DTXSID00350779
• Nikkaji Number: J1.723.246K
• Wikidata: Q82126884
• Mol file: 428518-36-9.mol

Synonyms:428518-36-9;(R)-Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;(R)-1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid methyl ester;methyl (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate;(R)-Methyl1-benzyl-5-oxopyrrolidine-3-carboxylate;DTXSID00350779;MFCD09261308;AKOS015998952;AC-30978;AS-36255;CS-0172482;A826031;Methyl(R)-1-benzyl-5-oxopyrrolidine-3-carboxylate;(3R)-5-oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylic acid methyl ester;methyl (3R)-5-oxidanylidene-1-(phenylmethyl)pyrrolidine-3-carboxylate

Chemical Property of (R)-Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate

Chemical Property:

• PSA: 46.61000
• LogP: 1.14600
• Storage Temp.: 2-8°C
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 233.10519334
• Heavy Atom Count: 17
• Complexity: 297

Purity/Quality:

97% ^*data from raw suppliers

(R)-Methyl1-benzyl-5-oxopyrrolidine-3-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)C1CC(=O)N(C1)CC2=CC=CC=C2
• Isomeric SMILES: COC(=O)[C@@H]1CC(=O)N(C1)CC2=CC=CC=C2

Technology Process of (R)-Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate

There total 4 articles about (R)-Methyl 1-benzyl-5-oxopyrrolidine-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: 36.0%

methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate (51535-00-3) → (R)-1-(phenylmethyl)-5-oxo-3-pyrrolidinecarboxylic acid + (S)-(+)-1-(phenylmethyl)-5-oxo-3-pyrrolidinecarboxylic acid (428518-42-7) + methyl (R)-(-)-1-(phenylmethyl)-5-oxo-3-pyrrolidinecarboxylate (428518-36-9)

Guidance literature:

With α-chymotrypsine (α-CT); In phosphate buffer; at 20 ℃; pH=7.4; high conversion;

DOI:10.1016/S0957-4166(01)00523-7

Reference yield: 28.0%

methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate (51535-00-3) → (S)-(+)-1-(phenylmethyl)-5-oxo-3-pyrrolidinecarboxylic acid (428518-42-7) + methyl (R)-(-)-1-(phenylmethyl)-5-oxo-3-pyrrolidinecarboxylate (428518-36-9) + methyl (S)-1-(phenylmethyl)-5-oxo-3-pyrrolidinecarboxylate (428518-44-9)

Guidance literature:

With α-chymotrypsine (α-CT); In phosphate buffer; at 20 ℃; pH=7.4; low conversion;

DOI:10.1016/S0957-4166(01)00523-7

Reference yield:

Dimethyl itakonate (617-52-7) → methyl (R)-(-)-1-(phenylmethyl)-5-oxo-3-pyrrolidinecarboxylate (428518-36-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 85 percent / methanol / 12 h / 20 °C

2: α-chymotrypsine (α-CT) / aq. phosphate buffer / 20 °C / pH 7.4 / low conversion

With α-chymotrypsine (α-CT); In methanol; phosphate buffer; 1: Michael addition;

DOI:10.1016/S0957-4166(01)00523-7

upstream raw materials:

methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate

Dimethyl itakonate

benzylamine

Downstream raw materials:

(3R)-pyrrolidine-3-carboxylic acid methyl ester

(R)-(+)-3-(hydroxymethyl)pyrrolidine

methyl (R)-(-)-1-(phenylmethyl)-3-pyrrolidinecarboxylate

(R)-(+)-1-(phenylmethyl)-3-hydroxymethylpyrrolidine

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