2-(4-(Ethoxycarbonyl)piperidin-1-yl)acetic acid , CAS No.224456-41-1

CAS: 224456-41-1 Cat. No.: E1044823 Número EC: 873-339-2 PubChem CID: 52903749

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1CCN(CC1)CC(=O)O
• IUPAC Name: 2-(4-ethoxycarbonylpiperidin-1-yl)acetic acid
• InChIKey: HRGCBRJWXRHEJU-UHFFFAOYSA-N
• INCHI: 1S/C10H17NO4/c1-2-15-10(14)8-3-5-11(6-4-8)7-9(12)13/h8H,2-7H2,1H3,(H,12,13)
• Isómeros SMILES: CCOC(=O)C1CCN(CC1)CC(=O)O
• CAS alternativo: 224456-41-1
• PubChem CID: 52903749

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase 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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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 acids
• Alternative Parents: Piperidinecarboxylic acids Dicarboxylic acids and derivatives Quaternary ammonium salts Trialkylamines Carboxylic acid salts Carboxylic acid esters Amino acids Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid - Piperidinecarboxylic acid - Dicarboxylic acid or derivatives - Piperidine - Quaternary ammonium salt - Carboxylic acid ester - Carboxylic acid salt - Amino acid - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Amine - Organic salt - Organic zwitterion - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• 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

Propiedades químicas y físicas

• Peso molecular: 215.250 g/mol
• XLogP3: -1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 215.116 Da
• Monoisotopic Mass: 215.116 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 234.000
• 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: 1