4-(3-(4-fluorophenyl)-4,6-dioxo-2-phenyltetrahydro-2H-pyrrolo[3,4-d]isoxazol-5(3H)-yl)phenyl acetate , CAS No.473444-90-5

CAS: 473444-90-5 Cat. No.: F937278 Molecular Weight: 446.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)OC1=CC=C(C=C1)N2C(=O)C3C(N(OC3C2=O)C4=CC=CC=C4)C5=CC=C(C=C5)F
• IUPAC Name: [4-[3-(4-fluorophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl] acetate
• InChIKey: UVAZWQPBCIEZCG-UHFFFAOYSA-N
• INCHI: 1S/C25H19FN2O5/c1-15(29)32-20-13-11-18(12-14-20)27-24(30)21-22(16-7-9-17(26)10-8-16)28(33-23(21)25(27)31)19-5-3-2-4-6-19/h2-14,21-23H,1H3
• Molecular Weight: 446.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Phenylisoxazolidines Phenol esters Phenoxy compounds 1-hydroxylamino, 2-unsubstituted benzenoids 1-hydroxylamino, 4-unsubstituted benzenoids N-phenylhydroxylamines Fluorobenzenes Pyrrolidine-2-ones Aryl fluorides N-substituted carboxylic acid imides Pyrroles Dicarboximides Carboxylic acid esters Lactams Oxacyclic compounds Azacyclic compounds N-organohydroxylamines Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Organofluorides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylisoxazolidine - 1-phenylpyrrolidine - Phenol ester - Phenoxy compound - N-phenylhydroxylamine - 1-hydroxylamino, 4-unsubstituted benzenoid - 1-hydroxylamino, 2-unsubstituted benzenoid - Fluorobenzene - Halobenzene - Aryl halide - Monocyclic benzene moiety - Aryl fluoride - Benzenoid - 2-pyrrolidone - Pyrrolidone - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Dicarboximide - Isoxazolidine - Pyrrole - Carboxylic acid ester - Lactam - Carboxylic acid derivative - N-organohydroxylamine - Azacycle - Monocarboxylic acid or derivatives - Oxacycle - Organopnictogen compound - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organofluoride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 446.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 446.128 Da
• Monoisotopic Mass: 446.128 Da
• Topological Polar Surface Area: 76.200 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 756.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1