GRADE & PURITY ≥95%

Synonyms

Oprea1_203182 | 3-Piperidinecarboxylic acid, 1-(phenylmethyl)-, ethyl ester | BRD-A85125268-001-01-5 | STK283924 | 3-Piperidinecarboxylicacid,1-(phenylmethyl)-,ethyl ester | PS-5854 | SY018282 | DTXSID50371313 | ChemDiv3_001347 | SB43112 | ethyl 1-benzyl-

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

Oprea1_203182 | 3-Piperidinecarboxylic acid, 1-(phenylmethyl)-, ethyl ester | BRD-A85125268-001-01-5 | STK283924 | 3-Piperidinecarboxylicacid, 1-(phenylmethyl)-, ethyl ester | PS-5854 | SY018282 | DTXSID50371313 | ChemDiv3_001347 | SB43112 | ethyl 1-benzyl-

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1CCCN(C1)CC2=CC=CC=C2
• IUPAC Name: ethyl 1-benzylpiperidine-3-carboxylate
• InChIKey: CDMAVYOAEITWFQ-UHFFFAOYSA-N
• INCHI: 1S/C15H21NO2/c1-2-18-15(17)14-9-6-10-16(12-14)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3
• Isomeric SMILES: CCOC(=O)C1CCCN(C1)CC2=CC=CC=C2
• Molecular Weight: 247.33
• Reaxy-Rn: 478207
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=478207&ln=

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 Aralkylamines Trialkylamines Carboxylic acid esters 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 - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Amine - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen 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

• Sensitivity: light & Moisture sensitive
• Molecular Weight: 247.330 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• 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: 261.000
• 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