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1-Benzyl-3-ethoxycarbonyl-4-piperidone - 95%, high purity , CAS No.41276-30-6
Basic Description
Synonyms
41276-30-6 | ethyl 1-benzyl-4-oxopiperidine-3-carboxylate | 1-Benzyl-3-ethoxycarbonyl-4-piperidone | 1-Benzyl-3-carbethoxy-4-piperidone | 1-Benzyl-3-carboethoxy-4-piperidone | Ethyl1-benzyl-4-oxopiperidine-3-carboxylate | Ethyl 1-benzyl-4-oxo-3-piperidinecarboxylate |
Specifications & Purity
≥95%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
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 Piperidinones Aralkylamines 1,3-dicarbonyl compounds Trialkylamines 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
N-benzylpiperidine - Piperidinecarboxylic acid - Benzylamine - Phenylmethylamine - Piperidinone - Aralkylamine - Benzenoid - 1,3-dicarbonyl compound - Monocyclic benzene moiety - Amino acid or derivatives - Cyclic ketone - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Ketone - 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.
Names and Identifiers
IUPAC Name
ethyl 1-benzyl-4-oxopiperidine-3-carboxylate
INCHI
InChI=1S/C15H19NO3/c1-2-19-15(18)13-11-16(9-8-14(13)17)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKey
ROSZJQBQGFBFSW-UHFFFAOYSA-N
Smiles
CCOC(=O)C1CN(CCC1=O)CC2=CC=CC=C2
Isomeric SMILES
CCOC(=O)C1CN(CCC1=O)CC2=CC=CC=C2
Molecular Weight
261.3
Reaxy-Rn
227356
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=227356&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
261.320 g/mol
XLogP3
1.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
5
Exact Mass
261.136 Da
Monoisotopic Mass
261.136 Da
Topological Polar Surface Area
46.600 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
323.000
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
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