Ethyl 2,3-dioxopiperidine-4-carboxylate - ≥95% , CAS No.30727-21-0

CAS: 30727-21-0 Cat. No.: E1061552 Formula: C₈H₁₁NO₄ Peso molecolare: 185.18 Numero EC: 967-858-4 PubChem CID: 265436

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

CCOC(=O)C1CCNC(=O)C1=O

IUPAC Name

ethyl 2,3-dioxopiperidine-4-carboxylate

InChIKey

UYMPBTFWKORAQR-UHFFFAOYSA-N

INCHI

1S/C8H11NO4/c1-2-13-8(12)5-3-4-9-7(11)6(5)10/h5H,2-4H2,1H3,(H,9,11)

Isomeri SMILES

CCOC(=O)C1CCNC(=O)C1=O

PubChem CID

265436

Peso molecolare

185.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Piperidinediones Delta lactams 1,3-dicarbonyl compounds Secondary carboxylic acid amides Cyclic ketones Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Piperidinedione - Delta-lactam - Piperidinone - 1,3-dicarbonyl compound - Carboxamide group - Cyclic ketone - Secondary carboxylic acid amide - Carboxylic acid ester - Ketone - Lactam - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid group.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 185.180 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 185.069 Da
• Monoisotopic Mass: 185.069 Da
• Topological Polar Surface Area: 72.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 249.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1