Methyl 2,4-dioxopiperidine-3-carboxylate - ≥96% , CAS No.74730-43-1

CAS: 74730-43-1 Cat. No.: M725365 Molecular Weight: 171.15 EC Number: 862-741-3 PubChem CID: 10997480

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: COC(=O)C1C(=O)CCNC1=O
• IUPAC Name: methyl 2,4-dioxopiperidine-3-carboxylate
• InChIKey: DSWIHRDJTNMPEF-UHFFFAOYSA-N
• INCHI: 1S/C7H9NO4/c1-12-7(11)5-4(9)2-3-8-6(5)10/h5H,2-3H2,1H3,(H,8,10)
• Isomeric SMILES: COC(=O)C1C(=O)CCNC1=O
• PubChem CID: 10997480
• Molecular Weight: 171.15

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Piperidinediones Delta lactams 1,3-dicarbonyl compounds Methyl esters Secondary carboxylic acid amides Cyclic ketones Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Piperidinedione - Delta-lactam - Piperidinone - 1,3-dicarbonyl compound - Methyl ester - Cyclic ketone - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Ketone - Lactam - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 171.150 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 171.053 Da
• Monoisotopic Mass: 171.053 Da
• Topological Polar Surface Area: 72.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 236.000
• 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