methyl (1R,3S,9aS)-5-oxidanylidene-1-(3-phenylpropyl)-1,2,3,6,9,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate

Systemtic Name: methyl (1R,3S,9aS)-5-oxidanylidene-1-(3-phenylpropyl)-1,2,3,6,9,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate Openeye Name: methyl (1R,3S,9aS)-5-oxo-1-(3-phenylpropyl)-1,2,3,6,9,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate CAS Name: (1R,3S,9aS)-5-oxo-1-(3-phenylpropyl)-1,2,3,6,9,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylic acid methyl ester IUPAC Name: methyl (1R,3S,9aS)-5-oxo-1-(3-phenylpropyl)-1,2,3,6,9,9a-hexahydropyrrolo[1,2-a]azepine-3-carboxylate Traditional Name: (1R,3S,9aS)-5-keto-1-(3-phenylpropyl)-1,2,3,6,9,9a-hexahydropyrrol[1,2-a]azepine-3-carboxylic acid methyl ester Formula: C20H25NO3 MolecularWeight: 327.4174

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC(C2N1C(=O)CC=CC2)CCCC3=CC=CC=C3

Isomeric SMILES

COC(=O)[C@@H]1C[C@H]([C@H]2N1C(=O)CC=CC2)CCCC3=CC=CC=C3

InChI

InChI=1S/C20H25NO3/c1-24-20(23)18-14-16(11-7-10-15-8-3-2-4-9-15)17-12-5-6-13-19(22)21(17)18/h2-6,8-9,16-18H,7,10-14H2,1H3/t16-,17+,18+/m1/s1