1-(Tert-butoxycarbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid

Base Information

• Chemical Name: 1-(Tert-butoxycarbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
• CAS No.: 959581-02-3
• Molecular Formula: C₁₆H₂₀FNO₄
• Molecular Weight: 309.338
• DSSTox Substance ID: DTXSID20694107
• Mol file: 959581-02-3.mol

Synonyms:959581-02-3;Boc-(+/-)-trans-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid;4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;1-(tert-butoxycarbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid;(3R,4S)-rel-1-(tert-Butoxycarbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid;1414580-85-0;BOC-(+/-)-TRANS-4-(2-FLUORO-PHENYL)-PYRROLIDINE-3-CARBOXYLIC ACID;SCHEMBL13858400;DTXSID20694107;AKOS026706631;EN300-1454205;A845516;F1907-1019;1-[(tert-butoxy)carbonyl]-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid;1-tert-butoxycarbonyl-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid;4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxy-oxomethyl]-3-pyrrolidinecarboxylic acid;(3R,4S)-4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;1823661-84-2

Chemical Property of 1-(Tert-butoxycarbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 426.475°C at 760 mmHg
• Flash Point: 211.725°C
• PSA: 66.84000
• Density: 1.249g/cm³
• LogP: 2.79870
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 309.13763628
• Heavy Atom Count: 22
• Complexity: 434

Purity/Quality:

97% ^*data from raw suppliers

Boc-(±)-trans-4-(2-fluorophenyl)pyrrolidine-3-carboxylicAcid ^*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(C(C1)C(=O)O)C2=CC=CC=C2F
• Uses: Boc-?(±)?-?trans-?4-?(2-?fluorophenyl)?pyrrolidine-?3-?carboxylic Acid is a useful synthetic intermediate.

Technology Process of 1-(Tert-butoxycarbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid

There total 5 articles about 1-(Tert-butoxycarbonyl)-4-(2-fluorophenyl)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: 100.0%

→ (3R,4S)-4-(2-Fluoro-phenyl)-pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester (1414580-85-0,959581-02-3)

Guidance literature:

With water; lithium hydroxide; In methanol; at 20 ℃; for 4h; Inert atmosphere;

Reference yield:

1-tert-butyl 3-methyl (±)-trans-4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylate → (3R,4S)-4-(2-Fluoro-phenyl)-pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester (1414580-85-0,959581-02-3)

Guidance literature:

With sodium hydroxide; In methanol; at 65 ℃;

DOI:10.1016/j.bmcl.2005.06.033

Reference yield:

methyl (±)-trans-1-benzyl-4-(2-fluorophenyl)pyrrolidine-3-carboxylate → (3R,4S)-4-(2-Fluoro-phenyl)-pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester (1414580-85-0,959581-02-3)

Guidance literature:

Multi-step reaction with 3 steps

1: HCO₂NH₄ / Pd(OH)2/C / methanol / 65 °C

2: aq. NaHCO₃; NaCl / CHCl₃ / 60 °C

3: aq. NaOH / methanol / 65 °C

With sodium hydroxide; ammonium formate; sodium hydrogencarbonate; sodium chloride; palladium dihydroxide; In methanol; chloroform;

DOI:10.1016/j.bmcl.2005.06.033

upstream raw materials:

methyl (2E)-3-(2-fluorophenyl)prop-2-enoate

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