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8-Azabicyclo[3.2.1]octane-8-carboxylic acid, 3-(hydroxymethyl)-, 1,1-dimethylethyl ester, (3-endo)- - 97%, high purity , CAS No.273376-39-9
Basic Description
Synonyms
273207-58-2 | EXO-8-BOC-8-AZABICYCLO[3.2.1]OCTANE-3-METHANOL | 273376-39-9 | 8-Azabicyclo[3.2.1]octane-8-carboxylic acid, 3-(hydroxymethyl)-, 1,1-dimethylethyl ester, (3-endo)- | (3-endo)-tert-butyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate | (3-exo
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Alkaloids and derivatives
Class
Tropane alkaloids
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Tropane alkaloids
Alternative Parents
Piperidinecarboxylic acids Pyrrolidine carboxylic acids Carbamate esters Azacyclic compounds Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Piperidinecarboxylic acid - Tropane alkaloid - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Piperidine - Pyrrolidine - Carbamic acid ester - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Primary alcohol - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aliphatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane.
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
tert-butyl (1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
INCHI
InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-10-4-5-11(14)7-9(6-10)8-15/h9-11,15H,4-8H2,1-3H3/t9?,10-,11+
InChIKey
WPHYDBXMMSEFTR-FGWVZKOKSA-N
Smiles
CC(C)(C)OC(=O)N1C2CCC1CC(C2)CO
Isomeric SMILES
CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(C2)CO
Molecular Weight
241.3266
Reaxy-Rn
14339078
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14339078&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
241.330 g/mol
XLogP3
1.800
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
241.168 Da
Monoisotopic Mass
241.168 Da
Topological Polar Surface Area
49.800 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
284.000
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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