tert-Butyl 3,3-difluoro-1,8-diazaspiro[4.5]decane-8-carboxylate - ≥98% , CAS No.1250999-05-3

CAS: 1250999-05-3 Cat. No.: T987655 Molecular Weight: 276.320

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)N1CCC2(CC1)CC(CN2)(F)F
• IUPAC Name: tert-butyl 3,3-difluoro-1,8-diazaspiro[4.5]decane-8-carboxylate
• InChIKey: BJXNZDCTVPSKMJ-UHFFFAOYSA-N
• INCHI: 1S/C13H22F2N2O2/c1-11(2,3)19-10(18)17-6-4-12(5-7-17)8-13(14,15)9-16-12/h16H,4-9H2,1-3H3
• Molecular Weight: 276.320

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azaspirodecane derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azaspirodecane derivatives
• Alternative Parents: Piperidinecarboxylic acids Pyrrolidines Carbamate esters Organic carbonic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Azaspirodecane - Piperidinecarboxylic acid - Piperidine - Carbamic acid ester - Pyrrolidine - Carbonic acid derivative - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Amine - Alkyl halide - Alkyl fluoride - Aliphatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 276.320 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 276.165 Da
• Monoisotopic Mass: 276.165 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 358.000
• 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