2-Azetidinecarboxamide, (2S)- , CAS No.105499-39-6

CAS: 105499-39-6 Cat. No.: A952009 Fórmula: C₄H₈N₂O Peso molecular: 100.12 PubChem CID: 10197637

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Propriedades do produto

ALogP

-1.1

Nomes e identificadores

Sorrisos canónicos

C1CN[C@@H]1C(=O)N

InChIKey

KKCWBKUOPJMUQV-VKHMYHEASA-N

INCHI

1S/C4H8N2O/c5-4(7)3-1-2-6-3/h3,6H,1-2H2,(H2,5,7)/t3-/m0/s1

SMILES isoméricas

C1CN[C@@H]1C(=O)N

PubChem CID

10197637

Peso molecular

100.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe 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 amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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 amides
• Alternative Parents: Primary carboxylic acid amides Azetidines Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Azetidine - Carboxamide group - Primary carboxylic acid amide - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Secondary amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Amine - Aliphatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide 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

Propriedades químicas e físicas

• Peso molecular: 100.120 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 100.064 Da
• Monoisotopic Mass: 100.064 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 91.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 1