Tert-butyl 3-formyl-8-azabicyclo(3.2.1)octane-8-carboxylate - ≥98% , CAS No.799283-63-9

CAS: 799283-63-9 Cat. No.: T993371 EC Number: 824-749-5 PubChem CID: 57712307

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1C2CCC1CC(C2)C=O
• IUPAC Name: tert-butyl 3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate
• InChIKey: XYJAVZBRKJTDTI-UHFFFAOYSA-N
• INCHI: 1S/C13H21NO3/c1-13(2,3)17-12(16)14-10-4-5-11(14)7-9(6-10)8-15/h8-11H,4-7H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1C2CCC1CC(C2)C=O
• PubChem CID: 57712307

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Tropane alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Tropane alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tropane alkaloids
• Alternative Parents: Piperidinecarboxylic acids Pyrrolidine carboxylic acids Carbamate esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Piperidinecarboxylic acid - Tropane alkaloid - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Piperidine - Pyrrolidine - Carbamic acid ester - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aldehyde - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane.
• 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: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• 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: 307.000
• 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