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1-tert-butyl 3-methyl (3R,4R)-rel-4-methylpiperidine-1,3-dicarboxylate - 97%, high purity , CAS No.1009376-53-7
Basic Description
Synonyms
1009376-53-7 | 1-tert-butyl 3-methyl (3R,4R)-rel-4-methylpiperidine-1,3-dicarboxylate | 1-O-tert-butyl 3-O-methyl (3R,4R)-4-methylpiperidine-1,3-dicarboxylate | SCHEMBL13390607 | DTXSID601135995 | AKOS037644587 | AS-54038 | CS-0052379 | P17428 | 3-Methyl 1-Boc-(3R,4R)-rel-
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 Tertiary amines Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
Piperidinecarboxylic acid - Carbamic acid ester - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - 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 (3R,4R)-4-methylpiperidine-1,3-dicarboxylate
INCHI
InChI=1S/C13H23NO4/c1-9-6-7-14(8-10(9)11(15)17-5)12(16)18-13(2,3)4/h9-10H,6-8H2,1-5H3/t9-,10+/m1/s1
InChIKey
CUBAIJGHSDICOZ-ZJUUUORDSA-N
Smiles
CC1CCN(CC1C(=O)OC)C(=O)OC(C)(C)C
Isomeric SMILES
C[C@@H]1CCN(C[C@@H]1C(=O)OC)C(=O)OC(C)(C)C
PubChem CID
59277695
Molecular Weight
257.33
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
257.329 g/mol
XLogP3
1.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
257.163 Da
Monoisotopic Mass
257.163 Da
Topological Polar Surface Area
55.800 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
321.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
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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