3-Ethoxycarbonyl-2-piperidone - ≥97%(HPLC) , CAS No.3731-16-6

CAS: 3731-16-6 Cat. No.: E135104 Molecular Weight: 171.2 Beilstein Registry Number: 22(3/4)2907 EC Number: 223-086-3

GRADE & PURITY ≥97%(HPLC)

Synonyms

C-1816 | SMR000427074 | 3-Piperidinecarboxylic acid, 2-oxo-, ethyl ester | A823592 | BBL010649 | 3-Fluoropyridine-5-boronic acid, pinacol ester | HMS1443B02 | Ethyl 2-oxo-3-piperidinecarboxylate # | Ethyl 2-oxo-3-piperidinecarboxylate, 99% | NCGC00246350-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

C-1816 | SMR000427074 | 3-Piperidinecarboxylic acid, 2-oxo-, ethyl ester | A823592 | BBL010649 | 3-Fluoropyridine-5-boronic acid, pinacol ester | HMS1443B02 | Ethyl 2-oxo-3-piperidinecarboxylate # | Ethyl 2-oxo-3-piperidinecarboxylate, 99% | NCGC00246350-

Specifications & Purity

≥97%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(HPLC)

Names and Identifiers

• Pubchem Sid: 488187078
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187078
• Canonical Smiles: CCOC(=O)C1CCCNC1=O
• IUPAC Name: ethyl 2-oxopiperidine-3-carboxylate
• InChIKey: DUMNOWYWTAYLJN-UHFFFAOYSA-N
• INCHI: 1S/C8H13NO3/c1-2-12-8(11)6-4-3-5-9-7(6)10/h6H,2-5H2,1H3,(H,9,10)
• Isomeric SMILES: CCOC(=O)C1CCCNC1=O
• WGK Germany: 3
• Molecular Weight: 171.2
• Beilstein: 22(3/4)2907
• Reaxy-Rn: 6212
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6212&ln=

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: Piperidinones Delta lactams 1,3-dicarbonyl compounds Secondary carboxylic acid amides 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 - Delta-lactam - Piperidinone - 1,3-dicarbonyl compound - Carboxamide group - Carboxylic acid ester - Lactam - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - 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

• Solubility: Soluble in Methanol
• Melt Point(°C): 82 °C
• Molecular Weight: 171.190 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 171.09 Da
• Monoisotopic Mass: 171.09 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 191.000
• 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