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Methyl 3-methylpiperidine-3-carboxylate , CAS No.1206228-83-2
Basic Description
Synonyms
METHYL 3-METHYLPIPERIDINE-3-CARBOXYLATE | 1206228-83-2 | METHYL 3-METHYL-3-PIPERIDINECARBOXYLATE | MFCD11045408 | SCHEMBL17892425 | DTXSID301220575 | AMY34175 | AKOS012435736 | PB38292 | SB19966 | AS-34340 | SY097618 | CS-0049073 | FT-0734111 | METHYL3-METHYLPIPERIDINE-3-CARBOXYLATE
Storage Temp
Room temperature
Shipped In
Normal
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
Methyl esters Amino acids and derivatives Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
Piperidinecarboxylic acid - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Organic oxide - 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
methyl 3-methylpiperidine-3-carboxylate
INCHI
InChI=1S/C8H15NO2/c1-8(7(10)11-2)4-3-5-9-6-8/h9H,3-6H2,1-2H3
InChIKey
QWGSXOQEGUGWMA-UHFFFAOYSA-N
Smiles
CC1(CCCNC1)C(=O)OC
Isomeric SMILES
CC1(CCCNC1)C(=O)OC
Molecular Weight
157.21
Reaxy-Rn
29748889
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29748889&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
157.210 g/mol
XLogP3
0.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
157.11 Da
Monoisotopic Mass
157.11 Da
Topological Polar Surface Area
38.300 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
158.000
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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