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4-{[(benzyloxy)carbonyl]amino}bicyclo[2.2.2]octane-1-carboxylic acid - 97%, high purity , CAS No.444344-91-6
Discover 4-{[(benzyloxy)carbonyl]amino}bicyclo[2.2.2]octane-1-carboxylic acid by Aladdin Scientific in 97% for only $2,335.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
444344-91-6 | 4-(Benzyloxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid | 4-{[(benzyloxy)carbonyl]amino}bicyclo[2.2.2]octane-1-carboxylic acid | 4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid | 4-(((Benzyloxy)carbonyl)amino)bicyclo[2.
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzyloxycarbonyls
Intermediate Tree Nodes
Not available
Direct Parent
Benzyloxycarbonyls
Alternative Parents
Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homopolycyclic compounds
Substituents
Benzyloxycarbonyl - Carbamic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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
4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid
INCHI
InChI=1S/C17H21NO4/c19-14(20)16-6-9-17(10-7-16,11-8-16)18-15(21)22-12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,18,21)(H,19,20)
InChIKey
LFCUXTYUESPPGC-UHFFFAOYSA-N
Smiles
C1CC2(CCC1(CC2)C(=O)O)NC(=O)OCC3=CC=CC=C3
Isomeric SMILES
C1CC2(CCC1(CC2)C(=O)O)NC(=O)OCC3=CC=CC=C3
Molecular Weight
303.3529
Reaxy-Rn
8927332
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8927332&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
303.350 g/mol
XLogP3
2.400
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
5
Exact Mass
303.147 Da
Monoisotopic Mass
303.147 Da
Topological Polar Surface Area
75.600 Ų
Heavy Atom Count
22
Formal Charge
0
Complexity
417.000
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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