Ethyl 2-(3-piperidinylidene)acetate , CAS No.1358679-89-6

CAS: 1358679-89-6 Cat. No.: E1304722 PubChem CID: 57345868

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Specifications

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Expédié en

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Noms et identifiants

Sourires canoniques

CCOC(=O)C=C1CCCNC1

IUPAC Name

ethyl (2E)-2-piperidin-3-ylideneacetate

InChIKey

YTYRQDPJLVARKM-SOFGYWHQSA-N

INCHI

1S/C9H15NO2/c1-2-12-9(11)6-8-4-3-5-10-7-8/h6,10H,2-5,7H2,1H3/b8-6+

Isomères SMILES

CCOC(=O)/C=C/1\CCCNC1

CAS alternatif

1358679-89-6

PubChem CID

57345868

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Piperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Piperidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidines
• Alternative Parents: Enoate esters Amino acids and derivatives Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidine - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Azacycle - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Organooxygen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 169.220 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 169.11 Da
• Monoisotopic Mass: 169.11 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 187.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1