tert-Butyl 2-oxo-1，7-diazaspiro-[4.4]nonane-7-carboxylate - ≥97% , CAS No.1160246-72-9

CAS: 1160246-72-9 Cat. No.: T734082 Molecular Weight: 240.3 EC Number: 866-779-1 PubChem CID: 56973607

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC2(C1)CCC(=O)N2
• IUPAC Name: tert-butyl 2-oxo-1,7-diazaspiro[4.4]nonane-7-carboxylate
• InChIKey: KDEWBRLRCKHABS-UHFFFAOYSA-N
• INCHI: 1S/C12H20N2O3/c1-11(2,3)17-10(16)14-7-6-12(8-14)5-4-9(15)13-12/h4-8H2,1-3H3,(H,13,15)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC2(C1)CCC(=O)N2
• PubChem CID: 56973607
• Molecular Weight: 240.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazaspirononane derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Diazaspirononane derivatives
• Alternative Parents: Pyrrolidine carboxylic acids Pyrrolidine-2-ones Carbamate esters Tertiary amines Secondary carboxylic acid amides Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Diazaspirononane - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidone - 2-pyrrolidone - Pyrrolidine - Carbamic acid ester - Amino acid or derivatives - Carboxamide group - Lactam - Tertiary amine - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Amine - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diazaspirononane derivatives. These are organic heterocyclic compounds that contain a nine-membered saturated bicyclic moiety, consisting of two aliphatic saturated rings in a spiro-configuration, each of which contain a nitrogen atom. The bicyclic moiety is made up of two nitrogen and seven carbon atoms.
• 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: 240.300 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 240.147 Da
• Monoisotopic Mass: 240.147 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 348.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1