tert-butyl 4-[4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butyl]piperazine-1-carboxylate , CAS No.745048-06-0

CAS: 745048-06-0 Cat. No.: T997541 Peso molecular: 387.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCN(CC1)CCCCN2C(=O)C3=CC=CC=C3C2=O
• IUPAC Name: tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazine-1-carboxylate
• InChIKey: VHSSZNZSUPSTEJ-UHFFFAOYSA-N
• INCHI: 1S/C21H29N3O4/c1-21(2,3)28-20(27)23-14-12-22(13-15-23)10-6-7-11-24-18(25)16-8-4-5-9-17(16)19(24)26/h4-5,8-9H,6-7,10-15H2,1-3H3
• Peso molecular: 387.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Piperazine carboxylic acids Isoindoles N-alkylpiperazines N-substituted carboxylic acid imides Benzenoids Carbamate esters Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - Piperazine-1-carboxylic acid - N-alkylpiperazine - 1,4-diazinane - Carboxylic acid imide, n-substituted - Piperazine - Benzenoid - Carbamic acid ester - Carboxylic acid imide - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxide - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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: 387.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 387.216 Da
• Monoisotopic Mass: 387.216 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 569.000
• 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