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1-tert-Butyl 3-methyl 3-ethyl-4-oxopiperidine-1，3-dicarboxylate - ≥95%, high purity , CAS No.324769-00-8
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Piperidines
Subclass
Piperidinecarboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Piperidinecarboxylic acids
Alternative Parents
Piperidinones Fatty acid esters Methyl esters Carbamate esters Cyclic ketones Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
Piperidinecarboxylic acid - Fatty acid ester - Piperidinone - Fatty acyl - Carbamic acid ester - Methyl ester - Carboxylic acid ester - Ketone - Cyclic ketone - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid group.
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
1-O-tert-butyl 3-O-methyl 3-ethyl-4-oxopiperidine-1,3-dicarboxylate
INCHI
InChI=1S/C14H23NO5/c1-6-14(11(17)19-5)9-15(8-7-10(14)16)12(18)20-13(2,3)4/h6-9H2,1-5H3
InChIKey
OEMQALJIGCZHRG-UHFFFAOYSA-N
Smiles
CCC1(CN(CCC1=O)C(=O)OC(C)(C)C)C(=O)OC
Isomeric SMILES
CCC1(CN(CCC1=O)C(=O)OC(C)(C)C)C(=O)OC
PubChem CID
17905730
Molecular Weight
285.34
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
285.340 g/mol
XLogP3
1.400
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
5
Exact Mass
285.158 Da
Monoisotopic Mass
285.158 Da
Topological Polar Surface Area
72.900 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
412.000
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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