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CHEBI:71530 - 4-({[(1S,3S,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl]carbamoyloxy}methyl)benzoic acid

ChEBI IDCHEBI:71530
ChEBI Name4-({[(1S,3S,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl]carbamoyloxy}methyl)benzoic acid
Stars
ASCII Name4-({[(1S,3S,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl]carbamoyloxy}methyl)benzoic acid
DefinitionA carbamate ester, the structure of which is that of carbamic acid esterified with 4-carboxybenzyl alcohol and substituted on nitrogen by a 3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl group.
Last Modified5 March 2014
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC20H26N2O5
Net Charge0
Average Mass374.437
Monoisotopic Mass374.18417
SMILESCN(C)C(=O)[C@H]1C[C@]2(NC(=O)OCc3ccc(C(=O)O)cc3)CC[C@H]1CC2
InChIInChI=1S/C20H26N2O5/c1-22(2)17(23)16-11-20(9-7-14(16)8-10-20)21-19(26)27-12-13-3-5-15(6-4-13)18(24)25/h3-6,14,16H,7-12H2,1-2H3,(H,21,26)(H,24,25)/t14-,16-,20-/m0/s1
InChIKeyZZYFAMGZMYVARN-UVFQYZLESA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
4-({[(1S,3S,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl]carbamoyloxy}methyl)benzoic acid (CHEBI:71530) is a benzoic acids (CHEBI:22723)
4-({[(1S,3S,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl]carbamoyloxy}methyl)benzoic acid (CHEBI:71530) is a carbamate ester (CHEBI:23003)
4-({[(1S,3S,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl]carbamoyloxy}methyl)benzoic acid (CHEBI:71530) is a dicarboxylic acid monoamide (CHEBI:35735)
IUPAC Name 
4-({[(1S,3S,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl]carbamoyloxy}methyl)benzoic acid
Citations