2-Pyrrolidinecarboxamide, N-(4-hexahydro-1(2H)-azocinyl)-2-butynyl-5-oxo-, (S)-

Base Information

• Chemical Name: 2-Pyrrolidinecarboxamide, N-(4-hexahydro-1(2H)-azocinyl)-2-butynyl-5-oxo-, (S)-
• CAS No.: 81639-00-1
• Molecular Formula: C₁₆H₂₅N₃O₂
• Molecular Weight: 291.393
• DSSTox Substance ID: DTXSID601002106
• Wikidata: Q76156483
• Mol file: 81639-00-1.mol

Synonyms:2-Pyrrolidinecarboxamide, N-(4-hexahydro-1(2H)-azocinyl)-2-butynyl-5-oxo-, (S)-;(S)-N-(4-Hexahydro-1(2H)-azocinyl)-2-butynyl-5-oxo-2-pyrrolidinecarboxamide;81639-00-1;DTXSID601002106;LS-137401;N-[4-(Azocan-1-yl)but-2-yn-1-yl]-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboximidic acid

Chemical Property of 2-Pyrrolidinecarboxamide, N-(4-hexahydro-1(2H)-azocinyl)-2-butynyl-5-oxo-, (S)-

Chemical Property:

• Vapor Pressure: 2.48E-13mmHg at 25°C
• Boiling Point: 577.4°Cat760mmHg
• Flash Point: 303°C
• Density: 1.107g/cm³
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 291.19467705
• Heavy Atom Count: 21
• Complexity: 427

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCCN(CCC1)CC#CCNC(=O)C2CCC(=O)N2
• Isomeric SMILES: C1CCCN(CCC1)CC#CCNC(=O)[C@@H]2CCC(=O)N2

Technology Process of 2-Pyrrolidinecarboxamide, N-(4-hexahydro-1(2H)-azocinyl)-2-butynyl-5-oxo-, (S)-

There total 2 articles about 2-Pyrrolidinecarboxamide, N-(4-hexahydro-1(2H)-azocinyl)-2-butynyl-5-oxo-, (S)- 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: 48.0%

pentachlorophenyl ester of L-pyroglutamic acid (28990-85-4) + 4-Azocan-1-yl-but-2-ynylamine (81639-05-6) → (S)-5-Oxo-pyrrolidine-2-carboxylic acid (4-azocan-1-yl-but-2-ynyl)-amide (81639-00-1)

Guidance literature:

In N,N-dimethyl-formamide; for 16h; Ambient temperature;

Reference yield:

2-(4-Azocan-1-yl-but-2-ynyl)-isoindole-1,3-dione (19446-30-1) → (S)-5-Oxo-pyrrolidine-2-carboxylic acid (4-azocan-1-yl-but-2-ynyl)-amide (81639-00-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 43 percent / hydrazine hydrate / ethanol / 1.5 h / Heating

2: 48 percent / dimethylformamide / 16 h / Ambient temperature

With hydrazine hydrate; In ethanol; N,N-dimethyl-formamide;

upstream raw materials:

pentachlorophenyl ester of L-pyroglutamic acid

4-Azocan-1-yl-but-2-ynylamine

2-(4-Azocan-1-yl-but-2-ynyl)-isoindole-1,3-dione