tert-butyl 2-(3-oxoisoindolin-4-yl)-1H-pyrrole-1-carboxylate - ≥95% , CAS No.935269-07-1

CAS: 935269-07-1 Cat. No.: T1036825 Molecular Weight: 298.34 PubChem CID: 16666758

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1C=CC=C1C2=CC=CC3=C2C(=O)NC3
• IUPAC Name: tert-butyl 2-(3-oxo-1,2-dihydroisoindol-4-yl)pyrrole-1-carboxylate
• InChIKey: QELZOHKRDXZRSN-UHFFFAOYSA-N
• INCHI: 1S/C17H18N2O3/c1-17(2,3)22-16(21)19-9-5-8-13(19)12-7-4-6-11-10-18-15(20)14(11)12/h4-9H,10H2,1-3H3,(H,18,20)
• Isomeric SMILES: CC(C)(C)OC(=O)N1C=CC=C1C2=CC=CC3=C2C(=O)NC3
• PubChem CID: 16666758
• Molecular Weight: 298.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindolones
• Alternative Parents: Isoindoles Pyrrole carboxylic acids and derivatives Substituted pyrroles Benzenoids Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organic anions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindolone - Isoindole - Pyrrole-1-carboxylic acid or derivatives - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic anion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
• 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: 298.340 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 298.132 Da
• Monoisotopic Mass: 298.132 Da
• Topological Polar Surface Area: 60.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 457.000
• 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