Methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate - ≥97% , CAS No.51535-00-3

CAS: 51535-00-3 Cat. No.: M170713 Molecular Weight: 233.26 EC Number: 257-257-9

GRADE & PURITY ≥97%

Synonyms

(Z)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one | 1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid methyl ester | AMY2439 | methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;Methyl 1-B

Storage

Room temperature

Shipped In

Normal

Overview

Enantiomeric separation of methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate has been achieved using methylchlorophenyl carbamate of cellulose and of amylose as polysaccharide chiral stationary phases by HPLC

Specifications

Synonyms

(Z)-3-amino-1-[3-(trifluoromethyl)-6, 8-dihydro-5H-[1, 2, 4]triazolo[4, 3-a]pyrazin-7-yl]-4-(2, 4, 5-trifluorophenyl)but-2-en-1-one | 1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid methyl ester | AMY2439 | methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;Methyl 1-B

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488187156
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187156
• Canonical Smiles: COC(=O)C1CC(=O)N(C1)CC2=CC=CC=C2
• IUPAC Name: methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
• InChIKey: WTRWSSDZHQOPJI-UHFFFAOYSA-N
• INCHI: 1S/C13H15NO3/c1-17-13(16)11-7-12(15)14(9-11)8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
• Isomeric SMILES: COC(=O)C1CC(=O)N(C1)CC2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 233.26
• Reaxy-Rn: 221466
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=221466&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Pyrrolidones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidones
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxoprolines
• Alternative Parents: Pyrrolidine carboxylic acids Pyrrolidine-2-ones N-alkylpyrrolidines Benzene and substituted derivatives Tertiary carboxylic acid amides Methyl esters Lactams Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Oxoproline - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Monocyclic benzene moiety - 2-pyrrolidone - Benzenoid - N-alkylpyrrolidine - Tertiary carboxylic acid amide - Methyl ester - Carboxamide group - Carboxylic acid ester - Lactam - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxoprolines. These are compounds containing an oxoproline moiety, which consists of a pyrrolidine ring bearing a carboxylic acid group at the ring position 2, and a ketone group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

HepG2 (196354 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 63-66°C
• Molecular Weight: 233.260 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 233.105 Da
• Monoisotopic Mass: 233.105 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 297.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1