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7-boc-3-oxa-7-azabicyclo[3.3.1]nonan-9-one - 97%, high purity , CAS No.454695-20-6
Basic Description
Synonyms
454695-20-6 | tert-Butyl 9-oxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate | 7-boc-3-oxa-7-azabicyclo[3.3.1]nonan-9-one | MFCD17016703 | SCHEMBL2398015 | DTXSID70737215 | AKOS022172445 | CS-W000407 | PB35386 | SB10711 | AM805660 | AS-51199 | SY108727 | EN300-174472 | 7-Boc-3-oxa-7
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
Piperidinones Oxanes Carbamate esters Organic carbonic acids and derivatives Ketones Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Piperidinecarboxylic acid - Piperidinone - Oxane - Carbamic acid ester - Ketone - Carbonic acid derivative - Azacycle - Ether - Dialkyl ether - Oxacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - 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 9-oxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
INCHI
InChI=1S/C12H19NO4/c1-12(2,3)17-11(15)13-4-8-6-16-7-9(5-13)10(8)14/h8-9H,4-7H2,1-3H3
InChIKey
OXYRVQNWGGZUFS-UHFFFAOYSA-N
Smiles
CC(C)(C)OC(=O)N1CC2COCC(C1)C2=O
Isomeric SMILES
CC(C)(C)OC(=O)N1CC2COCC(C1)C2=O
Molecular Weight
241.287
Reaxy-Rn
9052265
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9052265&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
241.280 g/mol
XLogP3
0.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
241.131 Da
Monoisotopic Mass
241.131 Da
Topological Polar Surface Area
55.800 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
318.000
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
1
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