tert-butyl 2,5-diazaspiro[3.5]nonane-5-carboxylate hemioxalate - ≥97%

Cat. No.: T174419

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)N1CCCCC12CNC2.CC(C)(C)OC(=O)N1CCCCC12CNC2.C(=O)(C(=O)O)O
• IUPAC Name: tert-butyl 2,5-diazaspiro[3.5]nonane-5-carboxylate;oxalic acid
• InChIKey: SVACKVJTQHYNHY-UHFFFAOYSA-N
• INCHI: 1S/2C12H22N2O2.C2H2O4/c2*1-11(2,3)16-10(15)14-7-5-4-6-12(14)8-13-9-12;3-1(4)2(5)6/h2*13H,4-9H2,1-3H3;(H,3,4)(H,5,6)

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Dicarboxylic acids and derivatives Carbamate esters Tertiary amines Azetidines Dialkylamines Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Piperidinecarboxylic acid - Dicarboxylic acid or derivatives - Carbamic acid ester - Azetidine - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Secondary amine - Azacycle - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organooxygen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid group.
• 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: 542.700 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 542.332 Da
• Monoisotopic Mass: 542.332 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 351.000
• 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: 3

XLogP3