Molecule ID: 11984819

IUPAC Name: cyclopentanecarboxylic acid;N,N-dimethylcyclopenta-1,3-diene-1-carboxamide;iron

Description: The molecule is 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. It has a role as an inhibitor. It is a member of ferrocenes and a metallocene. It derives from a hydride of a ferrocene.

SMILES: CN(C)C(=O)[c-]1cccc1.O=C(O)[c-]1[cH-][cH-][cH-][cH-]1.[Fe]

SELFIES: [C][N][Branch1][C][C][C][=Branch1][C][=O][C-1][C][=C][C][=C][Ring1][Branch1].[O][=C][Branch1][C][O][C-1][CH1-1][CH1-1][CH1-1][CH1-1][Ring1][Branch1].[Fe]

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);/q-1;-5;

Molecular Properties:
- Polar Surface Area: 57.6 Ų
- LogP: nan