(2S,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile

Base Information

• Chemical Name: (2S,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile
• CAS No.: 676559-69-6
• Molecular Formula: C9H9ClN2O
• Molecular Weight: 196.636
• DSSTox Substance ID: DTXSID90582123
• Wikidata: Q82473446
• Mol file: 676559-69-6.mol

Synonyms:676559-69-6;(2S,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile;cis-1-(2-Chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile;2-Pyrrolidinecarbonitrile, 1-(chloroacetyl)-5-ethynyl-, (2S,5R)- (9CI);(2S,5R)-1-(chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile;SCHEMBL646823;DTXSID90582123;OSBIHDNHTGLZIU-YUMQZZPRSA-N;BCB55969;AKOS030627732;AS-72683;CS-0038320;W10890

Chemical Property of (2S,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile

Chemical Property:

• PSA: 44.10000
• LogP: 0.67948
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 196.0403406
• Heavy Atom Count: 13
• Complexity: 308

Purity/Quality:

99% ^*data from raw suppliers

(2S,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CC1CCC(N1C(=O)CCl)C#N
• Isomeric SMILES: C#C[C@H]1CC[C@H](N1C(=O)CCl)C#N

Technology Process of (2S,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile

There total 4 articles about (2S,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile 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: 78.6%

C7H8N2*C7H8O3S (1195748-64-1) + chloroacetyl chloride (79-04-9) → (2S,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile (676559-69-6)

Guidance literature:

C₇H₈N₂*C₇H₈O₃S; With N-ethyl-N,N-diisopropylamine; In acetonitrile; at -10 ℃; Inert atmosphere; Large scale reaction;

chloroacetyl chloride; In acetonitrile; at 10 ℃; Inert atmosphere; Large scale reaction;

DOI:10.1021/op900197r

Reference yield: 41.0%

(5R)-1-(chloroacetyl)-5-ethynyl-L-prolinamide (676559-68-5) → (2S,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile (676559-69-6)

Guidance literature:

With pyridine; 1H-imidazole; trichlorophosphate; at -35 - -15 ℃; for 1h;

DOI:10.1021/jm060777o

Reference yield:

1H-imidazole (288-32-4) + (5R)-1-(chloroacetyl)-5-ethynyl-L-prolinamide (676559-68-5) → (2S,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile (676559-69-6)

Guidance literature:

With trichlorophosphate; In pyridine;

upstream raw materials:

C₇H₈N₂

chloroacetyl chloride

(5R)-1-(chloroacetyl)-5-ethynyl-L-prolinamide

1H-imidazole

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