1-(4-methylbenzoyl)azetidine-3-carboxylic Acid , CAS No.866042-80-0

CAS: 866042-80-0 Cat. No.: M988469 Molecular Weight: 219.24 PubChem CID: 3694440

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C(=O)N2CC(C2)C(=O)O
• IUPAC Name: 1-(4-methylbenzoyl)azetidine-3-carboxylic acid
• InChIKey: ILIKRFYAMVZWMT-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO3/c1-8-2-4-9(5-3-8)11(14)13-6-10(7-13)12(15)16/h2-5,10H,6-7H2,1H3,(H,15,16)
• Isomeric SMILES: CC1=CC=C(C=C1)C(=O)N2CC(C2)C(=O)O
• PubChem CID: 3694440
• Molecular Weight: 219.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Toluamides
          • Level6 p-Toluamides
            • Level7 N,N-dialkyl-p-toluamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Toluamides - p-Toluamides
• Direct Parent: N,N-dialkyl-p-toluamides
• Alternative Parents: Benzamides Benzoyl derivatives Azetidinecarboxylic acids Tertiary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N,n-dialkyl-p-toluamide - Benzamide - Benzoic acid or derivatives - Benzoyl - Azetidinecarboxylic acid - Tertiary carboxylic acid amide - Azetidine - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n,n-dialkyl-p-toluamides. These are aromatic that contain a m-toluamide, where the carboxamide group is N- substituted with two alkyl chains.
• 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: 219.240 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 219.09 Da
• Monoisotopic Mass: 219.09 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 289.000
• 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