(3S,4R)-1-tert-Butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid

Base Information

• Chemical Name: (3S,4R)-1-tert-Butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid
• CAS No.: 455957-94-5
• Molecular Formula: C15H19F2NO2
• Molecular Weight: 283.318
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID70432011
• Nikkaji Number: J2.179.347G
• Mol file: 455957-94-5.mol

Synonyms:455957-94-5;(3S,4R)-1-tert-Butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-pyrrolidine-3-carboxylic acid;(3S,4R)-1-(tert-Butyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;SCHEMBL71984;DTXSID70432011;MFCD13152278;(3S,4R)-1-tert-Butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylicacid;AKOS005068281;DS-12937;CS-0106032;C75229;EN300-6746645;A872356;(3s,4r)-1-t-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid;(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl) pyrrolidine 3-carboxylic acid;(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine 3-carboxylic acid;1-tert-Butyl-4alpha-(2,4-difluorophenyl)pyrrolidine-3beta-carboxylic acid

Chemical Property of (3S,4R)-1-tert-Butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.525
• Boiling Point: 358.528 °C at 760 mmHg
• Flash Point: 170.632 °C
• PSA: 40.54000
• Density: 1.227 g/cm³
• LogP: 2.80120
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 283.13838517
• Heavy Atom Count: 20
• Complexity: 369

Purity/Quality:

97% ^*data from raw suppliers

(3S,4R)-1-tert-Butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)N1CC(C(C1)C(=O)O)C2=C(C=C(C=C2)F)F
• Isomeric SMILES: CC(C)(C)N1C[C@H]([C@@H](C1)C(=O)O)C2=C(C=C(C=C2)F)F

Technology Process of (3S,4R)-1-tert-Butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid

There total 6 articles about (3S,4R)-1-tert-Butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid 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:

(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile (852305-06-7) → (3S,4R)-N-tert-butyl-4-(2,4-difluoro-phenyl)-pyrrolidine-3-carboxylic acid (455957-94-5)

Guidance literature:

With sodium hydroxide; In ethanol; water; at 78 - 80 ℃; for 5h;

DOI:10.1021/jo050178+

Reference yield:

PF-884918 (862283-30-5) → (3S,4R)-N-tert-butyl-4-(2,4-difluoro-phenyl)-pyrrolidine-3-carboxylic acid (455957-94-5)

Guidance literature:

With lithium hydroxide; In tetrahydrofuran; water; at 20 ℃; for 1.5h;

Reference yield:

(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile (794500-76-8) + (3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile (794500-77-9) → (3S,4R)-N-tert-butyl-4-(2,4-difluoro-phenyl)-pyrrolidine-3-carboxylic acid (455957-94-5)

Guidance literature:

(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile; (3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile; With sodium hydroxide; water; In ethanol; at 80 ℃; for 5.03333 - 6.03333h; Heating / reflux;

With sulfuric acid; water; In methanol; ethanol; at 12 - 20 ℃;

upstream raw materials:

(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile

(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile

(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonitrile

PF-884918

Downstream raw materials:

N-[(3S,5S)-1-{[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]carbonyl}-5-(piperazin-1-ylcarbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide

MK-0489

C₃₄H₄₄ClF₂N₃O₂

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