3-[[(4S,5R)-4-ethoxycarbonyl-5-methyl-3-oxidanylidene-cyclohexen-1-yl]amino]benzoic acid

Systemtic Name: 3-[[(4S,5R)-4-ethoxycarbonyl-5-methyl-3-oxidanylidene-cyclohexen-1-yl]amino]benzoic acid Openeye Name: 3-[[(4S,5R)-4-ethoxycarbonyl-5-methyl-3-oxo-cyclohexen-1-yl]amino]benzoic acid CAS Name: 3-[[(4S,5R)-4-ethoxycarbonyl-5-methyl-3-oxo-1-cyclohexenyl]amino]benzoic acid IUPAC Name: 3-[[(4S,5R)-4-ethoxycarbonyl-5-methyl-3-oxocyclohexen-1-yl]amino]benzoic acid Traditional Name: 3-[[(4S,5R)-4-carbethoxy-3-keto-5-methyl-cyclohexen-1-yl]amino]benzoic acid Formula: C17H19NO5 MolecularWeight: 317.33646

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1C(CC(=CC1=O)NC2=CC=CC(=C2)C(=O)O)C

Isomeric SMILES

CCOC(=O)[C@H]1[C@@H](CC(=CC1=O)NC2=CC=CC(=C2)C(=O)O)C

InChI

InChI=1S/C17H19NO5/c1-3-23-17(22)15-10(2)7-13(9-14(15)19)18-12-6-4-5-11(8-12)16(20)21/h4-6,8-10,15,18H,3,7H2,1-2H3,(H,20,21)/t10-,15+/m1/s1