Lot numbers can be found on the outside label of a product:
(3S,4R)-1-(tert-Butyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid
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CAS No. 455957-94-5
- Cat. No. CS-0106032
- Purity≥95%
- MDL No.MFCD13152278
*For research and further manufacturing use only, not for direct human use.
Structure of 455957-94-5
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General Information
- CAS No. 455957-94-5
- Cat. No. CS-0106032
- Purity ≥95%
- MDL No. MFCD13152278
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₅H₁₉F₂NO₂
- Molecular Weight 283.31
- Synonym(s) (3S,4R)-1-tert-Butyl-4-(2,4-difluorophenyl)-pyrrolidine-3-carboxylic acid
- SMILES O=C([C@@H]1CN(C(C)(C)C)C[C@H]1C2=CC=C(F)C=C2F)O
Description
This pyrrolidine derivative features a tert-butyl group at the nitrogen and a sterically hindered 2,4-difluorophenyl moiety, enhancing metabolic stability. The (3S,4R) stereochemistry ensures optimal spatial alignment for target engagement, while the carboxylic acid facilitates conjugation in bioactive molecule design. Bench-stable and moisture-tolerant, it integrates efficiently into peptide-based scaffolds and drug discovery campaigns.
Application
(3S,4R)-1-(tert-Butyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid serves as a conformationally constrained chiral building block for medicinal chemistry applications. Its rigid pyrrolidine core, combined with orthogonal functional groups, enables efficient access to bioactive heterocycles. The tert-butyl group enhances bench stability and simplifies purification, while the 2,4-difluorophenyl moiety provides favorable metabolic properties and targeted binding interactions in CNS-targeted drug discovery.
Synthesis
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Route1
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852305-06-7 - ~%
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In-stock
455957-94-5
References
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Chung, John Y. L.; Cvetovich, Raymond; Amato, Joseph; McWilliams, J. Christopher; Reamer, Robert; DiMichele, Lisa Journal of Organic Chemistry, 2005 , vol. 70, # 9 p. 3592 - 3601
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Route2
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862283-30-5
- ~%
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In-stock
455957-94-5
References
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Lansdell, Mark I.; Hepworth, David; Calabrese, Andrew; Brown, Alan D.; Blagg, Julian; Burring, Denise J.; Wilson, Peter; Fradet, David; Brown, T. Bruce; Quinton, Faye; Mistry, Neela; Tang, Kim; Mount, Natalie; Stacey, Peter; Edmunds, Nick; Adams, Cathryn; Gaboardi, Samantha; Neal-Morgan, Stevie; Wayman, Chris; Cole, Susan; Phipps, Joanne; Lewis, Mark; Verrier, Hugh; Gillon, Val; Feeder, Neil; Heatherington, Anne; Sultana, Stefan; Haughie, Scott; Martin, Steven W.; Sudworth, Maria; Tweedy, Sarah Journal of Medicinal Chemistry, 2010 , vol. 53, # 8 p. 3183 - 3197
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Route3
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794500-76-8 -
794500-77-9 - ~%
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In-stock
455957-94-5
References
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MERCK and CO., INC. Patent: WO2004/92126 A2, 2004 ; Location in patent: Page 25; 31-32 ; WO 2004/092126 A2
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS07
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Signal Word : Warning
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UN#: N/A
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Class : N/A
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Packing Group : N/A
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Hazard Statements : H302-H315-H319-H335
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Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 40.54
- LogP 2.8633
- H_Acceptors 2
- H_Donors 1
- Rotatable_Bonds 2
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Key Words
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