ethyl N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]glycinate - ≥95% , CAS No.340703-52-8

CAS: 340703-52-8 Cat. No.: E1035119 PubChem CID: 3872339

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)CNC1CC(=O)N(C1=O)C2=CC=C(C=C2)F
• IUPAC Name: ethyl 2-[[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate
• InChIKey: QACWMXBUFFUDHL-UHFFFAOYSA-N
• INCHI: 1S/C14H15FN2O4/c1-2-21-13(19)8-16-11-7-12(18)17(14(11)20)10-5-3-9(15)4-6-10/h3-6,11,16H,2,7-8H2,1H3
• Isómeros SMILES: CCOC(=O)CNC1CC(=O)N(C1=O)C2=CC=C(C=C2)F
• CAS alternativo: 340703-52-8
• PubChem CID: 3872339

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Phenylpyrrolidines Fluorobenzenes Pyrrolidine-2-ones Aryl fluorides N-substituted carboxylic acid imides Pyrroles Dicarboximides Carboxylic acid esters Lactams Azacyclic compounds Dialkylamines Monocarboxylic acids and derivatives Organic oxides Organofluorides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - 1-phenylpyrrolidine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxylic acid imide, n-substituted - 2-pyrrolidone - Pyrrolidone - Carboxylic acid imide - Dicarboximide - Pyrrolidine - Pyrrole - Carboxylic acid ester - Lactam - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Secondary amine - Amine - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organohalogen compound - Organonitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

Propiedades químicas y físicas

• Peso molecular: 294.280 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 294.102 Da
• Monoisotopic Mass: 294.102 Da
• Topological Polar Surface Area: 75.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 421.000
• 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