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1-tert-butyl 4-methyl 4-fluoropiperidine-1,4-dicarboxylate - 97%, high purity , CAS No.1048994-21-3
Basic Description
Specifications & Purity
≥97%
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 Carbamate esters Alpha-halocarboxylic acid derivatives Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
Piperidinecarboxylic acid - Methyl ester - Carbamic acid ester - Alpha-halocarboxylic acid or derivatives - Alpha-halocarboxylic acid derivative - Carbonic acid derivative - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - 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 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
INCHI
InChI=1S/C12H20FNO4/c1-11(2,3)18-10(16)14-7-5-12(13,6-8-14)9(15)17-4/h5-8H2,1-4H3
InChIKey
PZANFNHFJJIDEY-UHFFFAOYSA-N
Smiles
CC(C)(C)OC(=O)N1CCC(CC1)(C(=O)OC)F
Isomeric SMILES
CC(C)(C)OC(=O)N1CCC(CC1)(C(=O)OC)F
PubChem CID
67487447
Molecular Weight
261.293
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
261.290 g/mol
XLogP3
1.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
4
Exact Mass
261.138 Da
Monoisotopic Mass
261.138 Da
Topological Polar Surface Area
55.800 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
329.000
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
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