Ethyl 3-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)benzoate - ≥95% , CAS No.952183-63-0

CAS: 952183-63-0 Cat. No.: E989281 Molecular Weight: 289.33 PubChem CID: 24213838

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC(=CC=C1)N2C(=O)CC(CC2=O)(C)C
• IUPAC Name: ethyl 3-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)benzoate
• InChIKey: YEYOMCDECLFXAD-UHFFFAOYSA-N
• INCHI: 1S/C16H19NO4/c1-4-21-15(20)11-6-5-7-12(8-11)17-13(18)9-16(2,3)10-14(17)19/h5-8H,4,9-10H2,1-3H3
• Isomeric SMILES: CCOC(=O)C1=CC(=CC=C1)N2C(=O)CC(CC2=O)(C)C
• PubChem CID: 24213838
• Molecular Weight: 289.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Phenylpiperidines Benzoic acid esters Piperidinediones Benzoyl derivatives Delta lactams N-substituted carboxylic acid imides Dicarboximides Carboxylic acid esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Phenylpiperidine - Benzoate ester - Benzoyl - Piperidinedione - Delta-lactam - Piperidinone - Piperidine - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Dicarboximide - Carboxylic acid ester - Lactam - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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: 289.330 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 289.131 Da
• Monoisotopic Mass: 289.131 Da
• Topological Polar Surface Area: 63.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 424.000
• 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