3-[3-(ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-1-yl]propanoic acid , CAS No.876294-66-5

CAS: 876294-66-5 Cat. No.: E1018729 PubChem CID: 25219661

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(N(C(=C1)C)CCC(=O)O)C
• IUPAC Name: 3-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)propanoic acid
• InChIKey: ZMEURRCNVLHWSR-UHFFFAOYSA-N
• INCHI: 1S/C12H17NO4/c1-4-17-12(16)10-7-8(2)13(9(10)3)6-5-11(14)15/h7H,4-6H2,1-3H3,(H,14,15)
• Isomeric SMILES: CCOC(=O)C1=C(N(C(=C1)C)CCC(=O)O)C
• Alternate CAS: 876294-66-5
• PubChem CID: 25219661

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Pyrrole carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Pyrrole carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrole carboxylic acids and derivatives
• Alternative Parents: Substituted pyrroles Vinylogous 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: Pyrrole-3-carboxylic acid or derivatives - Substituted pyrrole - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrrole ring bearing a carboxyl group (or a derivative thereof).
• 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: 239.270 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 239.116 Da
• Monoisotopic Mass: 239.116 Da
• Topological Polar Surface Area: 68.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 292.000
• 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