ethyl (4S,5S)-6-cyano-5-oxidanyl-1-(phenylmethyl)-4,5-dihydroazepine-4-carboxylate

Systemtic Name: ethyl (4S,5S)-6-cyano-5-oxidanyl-1-(phenylmethyl)-4,5-dihydroazepine-4-carboxylate Openeye Name: ethyl (4S,5S)-1-benzyl-6-cyano-5-hydroxy-4,5-dihydroazepine-4-carboxylate CAS Name: (4S,5S)-6-cyano-5-hydroxy-1-(phenylmethyl)-4,5-dihydroazepine-4-carboxylic acid ethyl ester IUPAC Name: ethyl (4S,5S)-1-benzyl-6-cyano-5-hydroxy-4,5-dihydroazepine-4-carboxylate Traditional Name: (4S,5S)-1-benzyl-6-cyano-5-hydroxy-4,5-dihydroazepine-4-carboxylic acid ethyl ester Formula: C17H18N2O3 MolecularWeight: 298.33642

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1C=CN(C=C(C1O)C#N)CC2=CC=CC=C2

Isomeric SMILES

CCOC(=O)[C@H]1C=CN(C=C([C@H]1O)C#N)CC2=CC=CC=C2

InChI

InChI=1S/C17H18N2O3/c1-2-22-17(21)15-8-9-19(12-14(10-18)16(15)20)11-13-6-4-3-5-7-13/h3-9,12,15-16,20H,2,11H2,1H3/t15-,16+/m0/s1