6-Boc-2,6-Diazaspiro[4.4]nonan-1-one - ≥97% , CAS No.1221818-45-6

CAS: 1221818-45-6 Cat. No.: T682922 Molecular Weight: 240.30 EC Number: 856-147-3

GRADE & PURITY ≥97%

Synonyms

tert-butyl 6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate | tert-Butyl 9-oxo-4,8-diazaspiro[4.4]nonane-4-carboxylate

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

tert-butyl 6-oxo-1, 7-diazaspiro[4.4]nonane-1-carboxylate | tert-Butyl 9-oxo-4, 8-diazaspiro[4.4]nonane-4-carboxylate

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCCC12CCNC2=O
• IUPAC Name: tert-butyl 6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
• InChIKey: JXDVMKQFPSVLBZ-UHFFFAOYSA-N
• INCHI: 1S/C12H20N2O3/c1-11(2,3)17-10(16)14-8-4-5-12(14)6-7-13-9(12)15/h4-8H2,1-3H3,(H,13,15)
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCCC12CCNC2=O
• Molecular Weight: 240.30

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Diazaspirononane derivatives 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: Alpha-amino acid or derivatives - Diazaspirononane - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Pyrrolidone - 2-pyrrolidone - Pyrrolidine - Carbamic acid ester - Secondary carboxylic acid amide - Lactam - Carboxamide group - Tertiary amine - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Amine - Organic nitrogen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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: 0.900
• 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