Ethyl 1-(4-Nitro-benzyl)-piperidine-4-carboxylate - ≥95% , CAS No.177971-47-0

CAS: 177971-47-0 Cat. No.: E1035934 Molecular Weight: 292.330

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1CCN(CC1)CC2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: ethyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate
• InChIKey: NRGBVJPPBFDBRV-UHFFFAOYSA-N
• INCHI: 1S/C15H20N2O4/c1-2-21-15(18)13-7-9-16(10-8-13)11-12-3-5-14(6-4-12)17(19)20/h3-6,13H,2,7-11H2,1H3
• Molecular Weight: 292.330

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 Nitrobenzenes Phenylmethylamines Nitroaromatic compounds Benzylamines Aralkylamines Trialkylamines Amino acids and derivatives Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Nitrobenzene - Piperidinecarboxylic acid - Nitroaromatic compound - Benzylamine - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Carboxylic acid ester - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxoazanium - Azacycle - Organopnictogen compound - Organic oxygen compound - Amine - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - 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: 292.330 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 292.142 Da
• Monoisotopic Mass: 292.142 Da
• Topological Polar Surface Area: 75.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 353.000
• 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