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CHEBI:48793 - 1'-(dimethylcarbamoyl)ferrocene-1-carboxylic acid

ChEBI IDCHEBI:48793
ChEBI Name1'-(dimethylcarbamoyl)ferrocene-1-carboxylic acid
Stars
DefinitionA ferrocene inhibitor of the synthetic exo Diels-Alderase catalytic antibody 13G5, where the (dimethylamino)carbonyl group represents the dienophile and the carboxyl group represents the side chain of the diene.
Secondary ChEBI IDsCHEBI:30673, CHEBI:48792
Last Modified14 February 2019
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC14H15FeNO3
Net Charge0
Average Mass301.123
Monoisotopic Mass301.04013
SMILESCN(C)C(=O)[C]12[CH]3[CH]4[CH]5[CH]1[Fe]45321678[CH]2[CH]1[CH]6[C]7(C(=O)O)[CH]28
InChIInChI=1S/C8H10NO.C6H5O2.Fe/c1-9(2)8(10)7-5-3-4-6-7;7-6(8)5-3-1-2-4-5;/h3-6H,1-2H3;1-4H,(H,7,8);
InChIKeyQUKRDAUIFVLNSE-UHFFFAOYSA-N
Roles Classification
Biological Role:
inhibitor  A substance that diminishes the rate of a chemical reaction.
ChEBI Ontology
Outgoing Relation(s)
1'-(dimethylcarbamoyl)ferrocene-1-carboxylic acid (CHEBI:48793) has parent hydride ferrocene (CHEBI:30672)
1'-(dimethylcarbamoyl)ferrocene-1-carboxylic acid (CHEBI:48793) has role inhibitor (CHEBI:35222)
1'-(dimethylcarbamoyl)ferrocene-1-carboxylic acid (CHEBI:48793) is a ferrocenes (CHEBI:51005)
1'-(dimethylcarbamoyl)ferrocene-1-carboxylic acid (CHEBI:48793) is a metallocene (CHEBI:33963)
IUPAC Name 
1'-(dimethylcarbamoyl)ferrocene-1-carboxylic acid
Synonyms  Source
1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENEPDBeChem
[(1,2,3,4,5-η)-1-carboxycyclopentadienyl][(1,2,3,4,5-η)-1-(dimethylcarbamoyl)cyclopentadienyl]ironIUPAC
1-carboxy-1'-[(dimethylamino)carbonyl]ferroceneChEBI
Manual XrefsDatabases
CFCPDBeChem
1A3LPDB
Citations