1-(2-Amino-2-oxoethyl)-3-piperidinecarboxylic acid hydrate , CAS No.1609395-21-2

CAS: 1609395-21-2 Cat. No.: A937081 Molecular Weight: 204.22 EC Number: 881-362-4 PubChem CID: 75530757

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC(CN(C1)CC(=O)N)C(=O)O.O
• IUPAC Name: 1-(2-amino-2-oxoethyl)piperidine-3-carboxylic acid;hydrate
• InChIKey: NYRFXZSQRTZBFT-UHFFFAOYSA-N
• INCHI: 1S/C8H14N2O3.H2O/c9-7(11)5-10-3-1-2-6(4-10)8(12)13;/h6H,1-5H2,(H2,9,11)(H,12,13);1H2
• Isomeric SMILES: C1CC(CN(C1)CC(=O)N)C(=O)O.O
• PubChem CID: 75530757
• Molecular Weight: 204.22

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 amides

• 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 amides
• Alternative Parents: Piperidinecarboxylic acids Heterocyclic fatty acids Branched fatty acids Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Piperidinecarboxylic acid - Heterocyclic fatty acid - Branched fatty acid - Fatty acyl - Fatty acid - Piperidine - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 204.220 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 204.111 Da
• Monoisotopic Mass: 204.111 Da
• Topological Polar Surface Area: 84.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 217.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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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