2-Boc-5-oxo-octahydro-isoindole , CAS No.203661-68-1

CAS: 203661-68-1 Cat. No.: B168393 Molecular Weight: 239.31 EC Number: 965-390-5

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CC2CCC(=O)CC2C1
• IUPAC Name: tert-butyl 6-oxo-3,3a,4,5,7,7a-hexahydro-1H-isoindole-2-carboxylate
• InChIKey: KEEXIHAGXWAFOF-UHFFFAOYSA-N
• INCHI: 1S/C13H21NO3/c1-13(2,3)17-12(16)14-7-9-4-5-11(15)6-10(9)8-14/h9-10H,4-8H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC2CCC(=O)CC2C1
• Molecular Weight: 239.31
• Reaxy-Rn: 14125752
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14125752&ln=

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 Pyrrolidine carboxylic acids Carbamate esters Cyclic ketones Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Isoindolone - Isoindole - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine - Carbamic acid ester - Ketone - Cyclic ketone - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aliphatic 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: 239.310 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 239.152 Da
• Monoisotopic Mass: 239.152 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 332.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1