2,5-Dioxopyrrolidin-1-YL 1-(trifluoromethyl)cyclobutanecarboxylate - ≥97% , CAS No.1820739-93-2

CAS: 1820739-93-2 Cat. No.: D936842 Molecular Weight: 265.19 PubChem CID: 74891922

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC(C1)(C(=O)ON2C(=O)CCC2=O)C(F)(F)F
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 1-(trifluoromethyl)cyclobutane-1-carboxylate
• InChIKey: IXPYOVUDGIHJIT-UHFFFAOYSA-N
• INCHI: 1S/C10H10F3NO4/c11-10(12,13)9(4-1-5-9)8(17)18-14-6(15)2-3-7(14)16/h1-5H2
• Isomeric SMILES: C1CC(C1)(C(=O)ON2C(=O)CCC2=O)C(F)(F)F
• PubChem CID: 74891922
• Molecular Weight: 265.19

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: Pyrrolidine-2-ones
• Alternative Parents: Dicarboximides Lactams Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 2-pyrrolidone - Dicarboximide - Lactam - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Alkyl halide - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring.
• 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

Chemical and Physical Properties

• Molecular Weight: 265.190 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 265.056 Da
• Monoisotopic Mass: 265.056 Da
• Topological Polar Surface Area: 63.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 398.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1