(2R,4R)-tert-Butyl 2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate

Base Information

• Chemical Name: (2R,4R)-tert-Butyl 2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
• CAS No.: 114676-97-0
• Molecular Formula: C₁₀H₁₈FNO₃
• Molecular Weight: 219.256
• DSSTox Substance ID: DTXSID40556137
• Wikidata: Q72449268
• Mol file: 114676-97-0.mol

Synonyms:114676-97-0;(2R,4R)-tert-Butyl 2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate;tert-Butyl (2R,4R)-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate;(2R,4R)-N-Boc-2-(fluoromethyl)-4-hydroxypyrrolidine;1-Pyrrolidinecarboxylic acid, 2-(fluoromethyl)-4-hydroxy-, 1,1-dimethylethyl ester, (2R-cis)- (9CI);SCHEMBL26791247;DTXSID40556137;MFCD11111133;AT30641;PS-15536;CS-0376243;A905643;W-204835;(2R,4R)-1-Boc-2-(fluoromethyl)-4-hydroxypyrrolidine;tert-Butyl 2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate;(2R,4R)-tert-Butyl2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate

Chemical Property of (2R,4R)-tert-Butyl 2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate

Chemical Property:

• Melting Point: 98-99 °C
• Refractive Index: 1.471
• Boiling Point: 302.7 °C at 760 mmHg
• Flash Point: 136.9 °C
• PSA: 49.77000
• Density: 1.151 g/cm³
• LogP: 1.26410
• Storage Temp.: 2-8°C
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 219.12707160
• Heavy Atom Count: 15
• Complexity: 239

Purity/Quality:

97% ^*data from raw suppliers

(2R,4R)-tert-Butyl2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1CC(CC1CF)O
• Isomeric SMILES: CC(C)(C)OC(=O)N1C[C@@H](C[C@@H]1CF)O

Technology Process of (2R,4R)-tert-Butyl 2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate

There total 11 articles about (2R,4R)-tert-Butyl 2-(fluoromethyl)-4-hydroxypyrrolidine-1-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: 60.0%

(2R,4R)-1-(tert-butoxycarbonyl)-2-(fluoromethyl)-4-(tetrahydropyran-2-yloxy)pyrrolidine (114676-75-4) → (2R,4R)-1-(tert-butoxycarbonyl)-4-hydroxy-2-(fluoromethyl)pyrrolidine (114676-97-0)

Guidance literature:

With acetic acid; In water; for 1.5h; Heating;

DOI:10.1021/jm00403a020

Reference yield:

(2R,4R)-1-tert-butyl 2-methyl 4-hydroxypyrrolidine-1,2-dicarboxylate (114676-69-6) → (2R,4R)-1-(tert-butoxycarbonyl)-4-hydroxy-2-(fluoromethyl)pyrrolidine (114676-97-0)

Guidance literature:

Multi-step reaction with 4 steps

1: 1.) pyridinium p-toluenesulfonate, 2.) lithium borohydride / 1.) dichloromethane, room temperature 3 h, 2.) THF

2: 7.5 g / triethylamine / CH₂Cl₂ / 1 h / 0 °C

3: 62 percent / tetra-n-butylammonium fluoride / tetrahydrofuran / 1 h / Heating

4: 60 percent / acetic acid / H₂O / 1.5 h / Heating

With lithium borohydride; tetrabutyl ammonium fluoride; pyridinium p-toluenesulfonate; acetic acid; triethylamine; In tetrahydrofuran; dichloromethane; water;

DOI:10.1021/jm00403a020

Reference yield:

di-tert-butyl dicarbonate (24424-99-5) → (2R,4R)-1-(tert-butoxycarbonyl)-4-hydroxy-2-(fluoromethyl)pyrrolidine (114676-97-0)

Guidance literature:

Multi-step reaction with 5 steps

1: 90 percent / triethylamine / CH₂Cl₂ / 12 h

2: 1.) pyridinium p-toluenesulfonate, 2.) lithium borohydride / 1.) dichloromethane, room temperature 3 h, 2.) THF

3: 7.5 g / triethylamine / CH₂Cl₂ / 1 h / 0 °C

4: 62 percent / tetra-n-butylammonium fluoride / tetrahydrofuran / 1 h / Heating

5: 60 percent / acetic acid / H₂O / 1.5 h / Heating

With lithium borohydride; tetrabutyl ammonium fluoride; pyridinium p-toluenesulfonate; acetic acid; triethylamine; In tetrahydrofuran; dichloromethane; water;

DOI:10.1021/jm00403a020

upstream raw materials:

(2R,4R)-1-(tert-butoxycarbonyl)-2-(fluoromethyl)-4-(tetrahydropyran-2-yloxy)pyrrolidine

di-tert-butyl dicarbonate

(2R,4R)-1-tert-butyl 2-methyl 4-hydroxypyrrolidine-1,2-dicarboxylate

(2R,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine hydrochloride

Downstream raw materials:

(2'R,4'S)-7-<4'-amino-2'-(fluoromethyl)pyrrolidinyl>-1-(2,4-difluorophenyl)-1,4-dihydro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid hydrochloride

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