Molecule ID: 4631596

IUPAC Name: 2-[[4-(4-acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-1-yl]carbamoyloxy]acetic acid

Description: The molecule is a dicarboximide of bicyclo[2.2.2]octene, in which the nitrogen is substituted by a 4-acetamidophenyl group and one bridgehead is substituted by a 1-(carboxymethoxy)carboxamido group. It has a role as a hapten. It is a carbamate ester, a dicarboximide, a bridged compound and a member of acetamides.

SMILES: CC(O)=Nc1ccc(N2C(=O)C3C4CCC(N=C(O)OCC(=O)O)(CC4)C3C2=O)cc1

SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][=N][N][=C][Branch1][C][O][O][C][C][=Branch1][C][=O][O][Branch1][Branch1][C][C][Ring1][=C][C][Ring1][S][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O]

InChI: InChI=1S/C21H23N3O7/c1-11(25)22-13-2-4-14(5-3-13)24-18(28)16-12-6-8-21(9-7-12,17(16)19(24)29)23-20(30)31-10-15(26)27/h2-5,12,16-17H,6-10H2,1H3,(H,22,25)(H,23,30)(H,26,27)

Molecular Properties:
- Polar Surface Area: 142.0 Ų
- LogP: 0.4