tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate hemioxalate - ≥97%

Cat. No.: T174671

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CC2CCC1CN2.CC(C)(C)OC(=O)N1CC2CCC1CN2.C(=O)(C(=O)O)O
• IUPAC Name: tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;oxalic acid
• InChIKey: YMUWTMSXSLCERU-UHFFFAOYSA-N
• INCHI: 1S/2C11H20N2O2.C2H2O4/c2*1-11(2,3)15-10(14)13-7-8-4-5-9(13)6-12-8;3-1(4)2(5)6/h2*8-9,12H,4-7H2,1-3H3;(H,3,4)(H,5,6)

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines
        • Level5 Piperazine carboxylic acids and derivatives
          • Level6 Piperazine carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Piperazine carboxylic acids and derivatives
• Direct Parent: Piperazine carboxylic acids
• Alternative Parents: Piperidinecarboxylic acids Dicarboxylic acids and derivatives Carbamate esters Tertiary amines Dialkylamines Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Piperazine-1-carboxylic acid - Piperidinecarboxylic acid - Dicarboxylic acid or derivatives - Piperidine - Carbamic acid ester - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Secondary amine - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Amine - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as piperazine carboxylic acids. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxylic acid groups.
• 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: 514.600 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 514.3 Da
• Monoisotopic Mass: 514.3 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 331.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3