3-(4-isothiocyanatophenyl)carbonyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid

Systemtic Name: 3-(4-isothiocyanatophenyl)carbonyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid Openeye Name: 3-(4-isothiocyanatobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid CAS Name: 3-[(4-isothiocyanatophenyl)-oxomethoxy]-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid IUPAC Name: 3-(4-isothiocyanatobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid Traditional Name: 3-(4-isothiocyanatobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid Formula: C17H18N2O4S MolecularWeight: 346.40082

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2CCC1C(C(C2)OC(=O)C3=CC=C(C=C3)N=C=S)C(=O)O

Isomeric SMILES

CN1C2CCC1C(C(C2)OC(=O)C3=CC=C(C=C3)N=C=S)C(=O)O

InChI

InChI=1S/C17H18N2O4S/c1-19-12-6-7-13(19)15(16(20)21)14(8-12)23-17(22)10-2-4-11(5-3-10)18-9-24/h2-5,12-15H,6-8H2,1H3,(H,20,21)