4-(3-Bromophenyl)-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid

Base Information

• Chemical Name: 4-(3-Bromophenyl)-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid
• CAS No.: 959582-16-2
• Molecular Formula: C₁₆H₂₀BrNO₄
• Molecular Weight: 370.243
• DSSTox Substance ID: DTXSID80694108
• Mol file: 959582-16-2.mol

Synonyms:1969288-10-5;4-(3-Bromophenyl)-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid;1823669-81-3;959582-16-2;starbld0049764;SCHEMBL10277789;DTXSID80694108;(3R,4S)-1-Boc-4-(3-bromophenyl)pyrrolidine-3-carboxylic Acid;MFCD23105796;PB39242;SB10252;SY272782;FT-0656961;EN300-1454191;trans-1-Boc-4-(3-bromophenyl)-pyrrolidine-3-carboxylic acid;4-(3-bromophenyl)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid;4-(3-bromophenyl)-1-tert-butoxycarbonyl-pyrrolidine-3-carboxylic acid

Chemical Property of 4-(3-Bromophenyl)-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 477.663°C at 760 mmHg
• Flash Point: 242.682°C
• PSA: 66.84000
• Density: 1.426g/cm³
• LogP: 3.42210
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 369.05757
• Heavy Atom Count: 22
• Complexity: 434

Purity/Quality:

97% ^*data from raw suppliers

(3R,4S)-4-(3-Bromophenyl)-1-(tert-butoxycarbonyl)-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=C2)Br
• Uses: (3R,4S)-4-(3-Bromophenyl)-1-(tert-butoxycarbonyl)-pyrrolidine-3-carboxylic Acid is used to prepare substituted 2H-isoquinolin-1-ones as potent Rho-kinase inhibitors, aryl substituted pyrrolidines.

Technology Process of 4-(3-Bromophenyl)-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid

There total 5 articles about 4-(3-Bromophenyl)-1-(tert-butoxycarbonyl)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:

trans-4-(3-bromo-phenyl)-pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-methyl ester → trans-4-(3-bromo-phenyl)-pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester (1161787-83-2,959582-16-2)

Guidance literature:

trans-4-(3-bromo-phenyl)-pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-methyl ester; With water; lithium hydroxide; In tetrahydrofuran; methanol; at 20 ℃; for 3h;

With citric acid; In water; pH=5;

Reference yield:

methyl m-bromocinnamate (79432-87-4) → trans-4-(3-bromo-phenyl)-pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester (1161787-83-2,959582-16-2)

Guidance literature:

Multi-step reaction with 4 steps

1.1: trifluoroacetic acid / dichloromethane / 4 h / 0 °C

2.1: hydrogen / palladium(II) hydroxide / methanol / 12 h / 20 °C

3.1: sodium hydrogencarbonate / dichloromethane; water / 12 h / 0 - 20 °C

4.1: water; lithium hydroxide / tetrahydrofuran; methanol / 3 h / 20 °C

4.2: pH 5

With water; hydrogen; sodium hydrogencarbonate; trifluoroacetic acid; lithium hydroxide; palladium(II) hydroxide; In tetrahydrofuran; methanol; dichloromethane; water;

Reference yield:

3-Bromocinnamic acid (14473-91-7) → trans-4-(3-bromo-phenyl)-pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester (1161787-83-2,959582-16-2)

Guidance literature:

Multi-step reaction with 5 steps

1.1: sulfuric acid / 5 h / Reflux

2.1: trifluoroacetic acid / dichloromethane / 4 h / 0 °C

3.1: hydrogen / palladium(II) hydroxide / methanol / 12 h / 20 °C

4.1: sodium hydrogencarbonate / dichloromethane; water / 12 h / 0 - 20 °C

5.1: water; lithium hydroxide / tetrahydrofuran; methanol / 3 h / 20 °C

5.2: pH 5

With water; hydrogen; sodium hydrogencarbonate; trifluoroacetic acid; lithium hydroxide; sulfuric acid; palladium(II) hydroxide; In tetrahydrofuran; methanol; dichloromethane; water;

upstream raw materials:

methyl m-bromocinnamate

3-Bromocinnamic acid

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