4-(Azetidine-3-carbonyl)morpholine; trifluoroacetic acid - ≥97% , CAS No.1361111-61-6

CAS: 1361111-61-6 Cat. No.: A995354 Molecular Weight: 284.230 EC Number: 853-652-0

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1COCCN1C(=O)C2CNC2.C(=O)(C(F)(F)F)O
• IUPAC Name: azetidin-3-yl(morpholin-4-yl)methanone;2,2,2-trifluoroacetic acid
• InChIKey: FKKFYQFBVRGFBN-UHFFFAOYSA-N
• INCHI: 1S/C8H14N2O2.C2HF3O2/c11-8(7-5-9-6-7)10-1-3-12-4-2-10;3-2(4,5)1(6)7/h7,9H,1-6H2;(H,6,7)
• Molecular Weight: 284.230

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 Beta 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: Beta amino acids and derivatives
• Alternative Parents: Morpholines Tertiary carboxylic acid amides Alpha-halocarboxylic acids Tertiary amines Azetidines Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Dialkylamines Dialkyl ethers Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Beta amino acid or derivatives - Morpholine - Oxazinane - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Tertiary carboxylic acid amide - Azetidine - Carboxamide group - Tertiary amine - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid - Dialkyl ether - Secondary aliphatic amine - Ether - Monocarboxylic acid or derivatives - Secondary amine - Amine - Organic oxygen compound - Hydrocarbon derivative - Alkyl halide - Organic oxide - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Alkyl fluoride - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta 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: 284.230 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 284.098 Da
• Monoisotopic Mass: 284.098 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 257.000
• 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: 2

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