5-(4-Fluorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

Base Information

• Chemical Name: 5-(4-Fluorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
• CAS No.: 66635-90-3
• Molecular Formula: C15H12FNO3
• Molecular Weight: 273.264
• ChEMBL ID: CHEMBL268127
• DSSTox Substance ID: DTXSID90512869
• Nikkaji Number: J1.586.108H

Synonyms:66635-90-3;CHEMBL268127;SCHEMBL10946773;DTXSID90512869;QLPSJIRLKUYLSZ-UHFFFAOYSA-N;5-(4-Fluorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;5-(4-fluorobenzoyl)-1,2-dihydro-3H-pyrrolo[1,2-a]pyrrole-1-carboxylic acid;5-(p-fluorobenzoyl)-1,2-dihydro-3H-pyrrolo[1,2-a]pyrrole-1-carboxylic acid

Chemical Property of 5-(4-Fluorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

Chemical Property:

• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 273.08012141
• Heavy Atom Count: 20
• Complexity: 406

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CN2C(=CC=C2C(=O)C3=CC=C(C=C3)F)C1C(=O)O

Technology Process of 5-(4-Fluorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

There total 10 articles about 5-(4-Fluorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-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: 80.0%

methyl 5-(4-fluorobenzoyl)-1,2-dihydro-3H-pyrrolo[1,2-a]pyrrole-1-carboxylate (83727-10-0) + dimethyl 5-(4-fluorobenzoyl)-1,2-dihydro-3H-pyrrolo<1,2-a>pyrrole-1,1-dicarboxylate (80965-10-2) → 5-(4-fluorobenzoyl)-1,2-dihydro-3H-pyrrolo[1,2-a]-pyrrole-1-carboxylic acid (66635-90-3)

Guidance literature:

With potassium hydroxide; In methanol; water;

Reference yield: 63.0%

isopropyl 5-p-fluorobenzoyl-1,2-dihydro-3H-pyrrolo[1,2-a]pyrrole-1-carboxylate (66635-82-3) → 5-(4-fluorobenzoyl)-1,2-dihydro-3H-pyrrolo[1,2-a]-pyrrole-1-carboxylic acid (66635-90-3)

Guidance literature:

With potassium carbonate; In methanol; water; for 0.33h; Heating;

DOI:10.1021/jm00146a011

Reference yield:

N,N-dimethyl-4-fluorobenzamide (24167-56-4) → 5-(4-fluorobenzoyl)-1,2-dihydro-3H-pyrrolo[1,2-a]-pyrrole-1-carboxylic acid (66635-90-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) POCl₃ / 1.) 1,2-dichloroethane, reflux, 1 h, 2.) 1,2-dichloroethane, reflux, 34 h

2: 63 percent / K₂CO₃ / methanol; H₂O / 0.33 h / Heating

With potassium carbonate; trichlorophosphate; In methanol; water;

DOI:10.1021/jm00146a011

upstream raw materials:

isopropyl 5-p-fluorobenzoyl-1,2-dihydro-3H-pyrrolo[1,2-a]pyrrole-1-carboxylate

dimethyl 5-(4-fluorobenzoyl)-1,2-dihydro-3H-pyrrolo<1,2-a>pyrrole-1,1-dicarboxylate

N,N-dimethyl-4-fluorobenzamide

i-propyl 1,2-dihydro-3H-pyrrolo<1,2-a>pyrrole-1-carboxylate

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