Benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

Name: Benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
Brand: ChemScene
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CAS No. 20303-31-5
Cat. No. CS-0153620
Purity≥98%
MDL No.MFCD00010681

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Benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate|CS-0153620

Structure of 20303-31-5

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General Information

CAS No. 20303-31-5
Cat. No. CS-0153620
Purity ≥98%
MDL No. MFCD00010681
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₈H₂₁NO₄
Molecular Weight 315.36
Synonym(s) methyl 5-(benzyloxycarbonyl)dimethyl-3-pyrrolepropionate
SMILES CC1=C(C(=O)OCC2=CC=CC=C2)NC(=C1CCC(=O)OC)C

Description

Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate may be used in chemical synthesis studies.

Application

Benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate serves as a versatile building block for pyrrolic scaffolds in medicinal chemistry. Its structure features a protected carboxylic acid and a reactive α,β-unsaturated ketone moiety, enabling subsequent functionalization via nucleophilic addition, reduction, or coupling reactions. The benzyl ester is stable under standard bench conditions and readily cleaved under mild hydrogenolysis, facilitating downstream derivatization. Functional group tolerance supports its use in multi-step syntheses of heterocyclic APIs.

Synthesis

Route1
- 67-56-1
- 99602-66-1
- ~61%
- In-stock
  
  20303-31-5
References
- SANOFI PASTEUR SA Patent: US2008/242857 A1, 2008 ; Location in patent: Page/Page column 15 ;
Route2
- In-stock
  
  13984-53-7
- 27331-98-2
- ~51%
- In-stock
  
  20303-31-5
References
- Pereira, Nelson; Serra, Armenio C.; Pineiro, Marta; Gonsalves, Antonio M. D'A. Rocha; Abrantes, Margarida; Laranjo, Mafalda; Botelho, Filomena Journal of Porphyrins and Phthalocyanines, 2010 , vol. 14, # 5 p. 438 - 445
Route3
- In-stock
  
  5396-89-4
- ~%
- In-stock
  
  20303-31-5
References
- Journal of the Chemical Society, , p. 4254 Org. Synth. Coll. Vol. V. <1973> 1022

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H315-H319-H335
Precautionary Statements : P261-P264-P271-P280-P302+P352-P304+P340-P362+P364-P405-P501

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Computational Chemistry Data

TPSA 68.39
LogP 3.09414
H_Acceptors 4
H_Donors 1
Rotatable_Bonds 6

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Pyrrole compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

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Benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

CAS No. 20303-31-5

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