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

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name 4-({[(1S,3S,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl]carbamoyloxy}methyl)benzoic acid ChEBI ID CHEBI:71530 ChEBI ASCII Name 4-({[(1S,3S,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl]carbamoyloxy}methyl)benzoic acid Definition A 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. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C20H26N2O5 Net Charge 0 Average Mass 374.43080 Monoisotopic Mass 374.18417 InChI InChI=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 InChIKey ZZYFAMGZMYVARN-UVFQYZLESA-N SMILES CN(C)C(=O)[C@H]1C[C@@]2(CC[C@H]1CC2)NC(=O)OCc1ccc(cc1)C(O)=O Roles Classification Chemical Role(s): Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid ) View more via ChEBI Ontology ChEBI Ontology Outgoing 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 Citation Type Source 9506942 PubMed citation Europe PMC Last Modified 05 March 2014