Methyl 1-[(4-methylphenyl)methyl]piperidine-4-carboxylate , CAS No.477856-45-4

CAS: 477856-45-4 Cat. No.: M999907 Molecular Weight: 247.34 PubChem CID: 1475086

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)CN2CCC(CC2)C(=O)OC
• IUPAC Name: methyl 1-[(4-methylphenyl)methyl]piperidine-4-carboxylate
• InChIKey: TVVZEZHHMNLUML-UHFFFAOYSA-N
• INCHI: 1S/C15H21NO2/c1-12-3-5-13(6-4-12)11-16-9-7-14(8-10-16)15(17)18-2/h3-6,14H,7-11H2,1-2H3
• Isomeric SMILES: CC1=CC=C(C=C1)CN2CCC(CC2)C(=O)OC
• PubChem CID: 1475086
• Molecular Weight: 247.34

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Piperidinecarboxylic acids Phenylmethylamines Benzylamines Toluenes Aralkylamines Methyl esters Trialkylamines Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Piperidinecarboxylic acid - Benzylamine - Phenylmethylamine - Toluene - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Methyl ester - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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: 247.330 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 247.157 Da
• Monoisotopic Mass: 247.157 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 264.000
• 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