methyl 1-(1-benzylpiperidin-4-yl)-1H-pyrrole-2-carboxylate - ≥95% , CAS No.1188478-08-1

CAS: 1188478-08-1 Cat. No.: M931391 Molecular Weight: 298.37 PubChem CID: 47002986

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=CN1C2CCN(CC2)CC3=CC=CC=C3
• IUPAC Name: methyl 1-(1-benzylpiperidin-4-yl)pyrrole-2-carboxylate
• InChIKey: QFDSWGSYPJDOLK-UHFFFAOYSA-N
• INCHI: 1S/C18H22N2O2/c1-22-18(21)17-8-5-11-20(17)16-9-12-19(13-10-16)14-15-6-3-2-4-7-15/h2-8,11,16H,9-10,12-14H2,1H3
• Isomeric SMILES: COC(=O)C1=CC=CN1C2CCN(CC2)CC3=CC=CC=C3
• PubChem CID: 47002986
• Molecular Weight: 298.37

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: Pyrrole carboxylic acids and derivatives Phenylmethylamines Benzylamines Aralkylamines Substituted pyrroles Methyl esters Heteroaromatic compounds Trialkylamines Amino acids and derivatives Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Benzylamine - Phenylmethylamine - Pyrrole-2-carboxylic acid or derivatives - Aralkylamine - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Azacycle - Carboxylic acid derivative - Amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - 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: 298.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 298.168 Da
• Monoisotopic Mass: 298.168 Da
• Topological Polar Surface Area: 34.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 360.000
• 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