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

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ChEBI Name	1'-(dimethylcarbamoyl)ferrocene-1-carboxylic acid

ChEBI ID	CHEBI:48793

Definition	A 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.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:48792, CHEBI:30673

Supplier Information

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Formula

C14H15FeNO3

Net Charge

Average Mass

301.11884

Monoisotopic Mass

301.04013

InChI

InChI=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);

InChIKey

QUKRDAUIFVLNSE-UHFFFAOYSA-N

SMILES

CN(C)C(=O)C12C3C4C5C1[Fe]23451234C5C1C2C3(C45)C(O)=O

Roles Classification
Biological Role(s):	inhibitor A substance that diminishes the rate of a chemical reaction.

ChEBI Ontology
Outgoing	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	Sources
1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENE	PDBeChem
1-carboxy-1'-[(dimethylamino)carbonyl]ferrocene	ChEBI
[(1,2,3,4,5-η)-1-carboxycyclopentadienyl][(1,2,3,4,5-η)-1-(dimethylcarbamoyl)cyclopentadienyl]iron	IUPAC

Citation	Type	Source
9506943	PubMed citation	Europe PMC

Last Modified

14 February 2019