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tert-butyl 1,6-diazaspiro[3.5]nonane-6-carboxylate hemioxalate - 97%, high purity
Basic Description
Synonyms
1630906-45-4 | tert-butyl 1,6-diazaspiro[3.5]nonane-6-carboxylate hemioxalate | tert-Butyl 1,6-diazaspiro[3.5]nonane-6-carboxylate oxalate(2:1) | tert-butyl 1,8-diazaspiro[3.5]nonane-8-carboxylate;oxalic acid | 1,6-Diazaspiro[3.5]nonane-6-carboxylic acid, 1,1-dim
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
Dicarboxylic acids and derivatives Carbamate esters Tertiary amines Azetidines Dialkylamines Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Not available
Substituents
Piperidinecarboxylic acid - Dicarboxylic acid or derivatives - Carbamic acid ester - Azetidine - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Secondary amine - Azacycle - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organooxygen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Aliphatic heteropolycyclic 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
tert-butyl 1,8-diazaspiro[3.5]nonane-8-carboxylate;oxalic acid
INCHI
InChI=1S/2C12H22N2O2.C2H2O4/c2*1-11(2,3)16-10(15)14-8-4-5-12(9-14)6-7-13-12;3-1(4)2(5)6/h2*13H,4-9H2,1-3H3;(H,3,4)(H,5,6)
InChIKey
WTODIOPHLRZZTM-UHFFFAOYSA-N
Smiles
CC(C)(C)OC(=O)N1CCCC2(C1)CCN2.CC(C)(C)OC(=O)N1CCCC2(C1)CCN2.C(=O)(C(=O)O)O
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
542.700 g/mol
XLogP3
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
10
Rotatable Bond Count
5
Exact Mass
542.332 Da
Monoisotopic Mass
542.332 Da
Topological Polar Surface Area
158.000 Ų
Heavy Atom Count
38
Formal Charge
0
Complexity
357.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
2
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
3
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