3-{1-[2-(3-Fluorophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl}propanoic acid , CAS No.1955494-04-8

CAS: 1955494-04-8 Cat. No.: F948597 Peso molecular: 294.28 PubChem CID: 90489710

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)F)CCN2C(=O)C(NC2=O)CCC(=O)O
• IUPAC Name: 3-[1-[2-(3-fluorophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid
• InChIKey: POHZOCSQIHWITM-UHFFFAOYSA-N
• INCHI: 1S/C14H15FN2O4/c15-10-3-1-2-9(8-10)6-7-17-13(20)11(16-14(17)21)4-5-12(18)19/h1-3,8,11H,4-7H2,(H,16,21)(H,18,19)
• Isómeros SMILES: C1=CC(=CC(=C1)F)CCN2C(=O)C(NC2=O)CCC(=O)O
• PubChem CID: 90489710
• Peso molecular: 294.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azolidines
      • Subclass Imidazolidines
        • Level5 Imidazolidinones
          • Level6 Imidazolidinediones
            • Level7 Hydantoins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Imidazolidinones - Imidazolidinediones
• Direct Parent: Hydantoins
• Alternative Parents: Alpha amino acids and derivatives N-acyl ureas Fluorobenzenes Aryl fluorides Dicarboximides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydantoin - Alpha-amino acid or derivatives - Ureide - N-acyl urea - Halobenzene - Fluorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Dicarboximide - Urea - Carbonic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.
• 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: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 294.102 Da
• Monoisotopic Mass: 294.102 Da
• Topological Polar Surface Area: 86.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 429.000
• 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