Tert-butyl 3-oxo-1,2,8-triazaspiro[4.5]decane-8-carboxylate - ≥95% , CAS No.561314-42-9

CAS: 561314-42-9 Cat. No.: T972340 Peso molecular: 255.310 Número EC: 889-134-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)NN2
• IUPAC Name: tert-butyl 3-oxo-1,2,8-triazaspiro[4.5]decane-8-carboxylate
• InChIKey: NMMISVGLPIEMJB-UHFFFAOYSA-N
• INCHI: 1S/C12H21N3O3/c1-11(2,3)18-10(17)15-6-4-12(5-7-15)8-9(16)13-14-12/h14H,4-8H2,1-3H3,(H,13,16)
• Peso molecular: 255.310

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azaspirodecane derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azaspirodecane derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azaspirodecane derivatives
• Alternative Parents: Piperidinecarboxylic acids Pyrazolidinones Carbamate esters Tertiary amines Carboxylic acid hydrazides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Azaspirodecane - Piperidinecarboxylic acid - Piperidine - Pyrazolidinone - Carbamic acid ester - Pyrazolidine - Amino acid or derivatives - Carboxylic acid hydrazide - Tertiary amine - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.
• 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

Propiedades químicas y físicas

• Peso molecular: 255.310 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 255.158 Da
• Monoisotopic Mass: 255.158 Da
• Topological Polar Surface Area: 70.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 354.000
• 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: 1