tert-butyl 4-amino-octahydro-1H-isoindole-2-carboxylate - ≥95% , CAS No.1027333-18-1

CAS: 1027333-18-1 Cat. No.: T1017864 Molecular Weight: 240.34 EC Number: 847-096-8 PubChem CID: 69226101

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)N1CC2CCCC(C2C1)N
• IUPAC Name: tert-butyl 4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
• InChIKey: IKTNEZKFSOMQJI-UHFFFAOYSA-N
• INCHI: 1S/C13H24N2O2/c1-13(2,3)17-12(16)15-7-9-5-4-6-11(14)10(9)8-15/h9-11H,4-8,14H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC2CCCC(C2C1)N
• PubChem CID: 69226101
• Molecular Weight: 240.34

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindoles
• Alternative Parents: Isoindolines Pyrrolidine carboxylic acids Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Isoindole - Isoindoline - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Carbamic acid ester - Pyrrolidine - Carbonic acid derivative - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole.
• 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: 240.340 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 240.184 Da
• Monoisotopic Mass: 240.184 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 298.000
• 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