ethyl 4-oxo-1-phenylpiperidine-3-carboxylate - ≥95% , CAS No.1026-47-7

CAS: 1026-47-7 Cat. No.: E691585 Molecular Weight: 247.29 PubChem CID: 415813

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 2

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1CN(CCC1=O)C2=CC=CC=C2
• IUPAC Name: ethyl 4-oxo-1-phenylpiperidine-3-carboxylate
• InChIKey: SRZRBQSYAYJVBD-UHFFFAOYSA-N
• INCHI: 1S/C14H17NO3/c1-2-18-14(17)12-10-15(9-8-13(12)16)11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
• Isomeric SMILES: CCOC(=O)C1CN(CCC1=O)C2=CC=CC=C2
• PubChem CID: 415813
• Molecular Weight: 247.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Piperidinecarboxylic acids Dialkylarylamines Aniline and substituted anilines Piperidinones 1,3-dicarbonyl compounds Cyclic ketones Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Piperidinecarboxylic acid - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Piperidinone - Monocyclic benzene moiety - Benzenoid - 1,3-dicarbonyl compound - Amino acid or derivatives - Cyclic ketone - Tertiary amine - Carboxylic acid ester - Ketone - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organonitrogen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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: 247.290 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 247.121 Da
• Monoisotopic Mass: 247.121 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 310.000
• 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