(1-{[5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]carbonyl}piperidin-4-yl)acetic acid , CAS No.1142209-97-9

CAS: 1142209-97-9 Cat. No.: E1285020 Peso molecular: 336.39 PubChem CID: 25220660

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=C(C(=C(N1)C)C(=O)N2CCC(CC2)CC(=O)O)C
• IUPAC Name: 2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid
• InChIKey: PSSFUZHPMXENQG-UHFFFAOYSA-N
• INCHI: 1S/C17H24N2O5/c1-4-24-17(23)15-10(2)14(11(3)18-15)16(22)19-7-5-12(6-8-19)9-13(20)21/h12,18H,4-9H2,1-3H3,(H,20,21)
• Isómeros SMILES: CCOC(=O)C1=C(C(=C(N1)C)C(=O)N2CCC(CC2)CC(=O)O)C
• PubChem CID: 25220660
• Peso molecular: 336.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass N-acylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: N-acylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acylpiperidines
• Alternative Parents: Pyrrole carboxamides Substituted pyrroles Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-piperidine - Pyrrole-3-carboxamide - Pyrrole-3-carboxylic acid or derivatives - Pyrrole-2-carboxylic acid or derivatives - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Tertiary carboxylic acid amide - Vinylogous amide - Carboxylic acid ester - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acylpiperidines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.
• 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: 336.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 336.169 Da
• Monoisotopic Mass: 336.169 Da
• Topological Polar Surface Area: 99.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 487.000
• 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