O2-tert-butyl O3-ethyl exo-5,5-difluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate - ≥97% , CAS No.1392803-20-1

CAS: 1392803-20-1 Cat. No.: O628844 Molecular Weight: 319.34 PubChem CID: 92135527

GRADE & PURITY ≥97%

Synonyms

1392803-20-1 | 2-O-Tert-butyl 3-O-ethyl (1R,3R,4R)-5,5-difluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate | Ethyl (1R,3R,4R)-rel-2-Boc-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylate | Ethyl(1R,3R,4R)-rel-2-Boc-5,5-difluoro-2-azabicyclo[2.2.2]octan

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1392803-20-1 | 2-O-Tert-butyl 3-O-ethyl (1R, 3R, 4R)-5, 5-difluoro-2-azabicyclo[2.2.2]octane-2, 3-dicarboxylate | Ethyl (1R, 3R, 4R)-rel-2-Boc-5, 5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylate | Ethyl(1R, 3R, 4R)-rel-2-Boc-5, 5-difluoro-2-azabicyclo[2.2.2]octan

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1C2CCC(N1C(=O)OC(C)(C)C)CC2(F)F
• IUPAC Name: 2-O-tert-butyl 3-O-ethyl (1R,3R,4R)-5,5-difluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
• InChIKey: ITEAXDCAQXHQHV-GMTAPVOTSA-N
• INCHI: 1S/C15H23F2NO4/c1-5-21-12(19)11-10-7-6-9(8-15(10,16)17)18(11)13(20)22-14(2,3)4/h9-11H,5-8H2,1-4H3/t9-,10-,11-/m1/s1
• Isomeric SMILES: CCOC(=O)[C@H]1[C@H]2CC[C@@H](N1C(=O)OC(C)(C)C)CC2(F)F
• PubChem CID: 92135527
• Molecular Weight: 319.34

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
            • Level7 Alpha amino acid esters

• 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 - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Piperidinecarboxylic acids Carbamate esters Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Piperidinecarboxylic acid - Piperidine - Carbamic acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Alkyl fluoride - Alkyl halide - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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