(1s,3s,5s)-2-Azabicyclo[3.1.0]hexane-3-carboxylic acid trifluoro acetate - ≥98% , CAS No.1523541-80-1

CAS: 1523541-80-1 Cat. No.: S967624 Molecular Weight: 241.160

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1[C@@H]2[C@H]1N[C@@H](C2)C(=O)O.C(=O)(C(F)(F)F)O
• IUPAC Name: (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;2,2,2-trifluoroacetic acid
• InChIKey: NVLRTFUNSNDKGV-SHLRHQAISA-N
• INCHI: 1S/C6H9NO2.C2HF3O2/c8-6(9)5-2-3-1-4(3)7-5;3-2(4,5)1(6)7/h3-5,7H,1-2H2,(H,8,9);(H,6,7)/t3-,4-,5-;/m0./s1
• Molecular Weight: 241.160

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 acids
              • Level8 L-alpha-amino acids

• 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 - Alpha amino acids
• Direct Parent: L-alpha-amino acids
• Alternative Parents: Piperidinecarboxylic acids Pyrrolidine carboxylic acids Quaternary ammonium salts Alpha-halocarboxylic acids Carboxylic acid salts Azacyclic compounds Carboxylic acids Dialkylamines Monocarboxylic acids and derivatives Alkyl fluorides Organofluorides Organic salts Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic cations
• Molecular Framework: Not available
• Substituents: L-alpha-amino acid - Piperidinecarboxylic acid - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Piperidine - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Pyrrolidine - Quaternary ammonium salt - Carboxylic acid salt - Carboxylic acid - Organoheterocyclic compound - Azacycle - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Alkyl fluoride - Alkyl halide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Carbonyl group - Amine - Organic oxygen compound - Organic nitrogen compound - Organic cation - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon 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: 241.160 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 241.056 Da
• Monoisotopic Mass: 241.056 Da
• Topological Polar Surface Area: 86.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 241.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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: 2

XLogP3