propan-2-yl 3-(4-methylphenyl)carbonyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylate

Systemtic Name: propan-2-yl 3-(4-methylphenyl)carbonyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylate Openeye Name: isopropyl 3-(4-methylbenzoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylate CAS Name: 3-[(4-methylphenyl)-oxomethyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid propan-2-yl ester IUPAC Name: propan-2-yl 3-(4-methylbenzoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylate Traditional Name: 3-p-toluoyl-6,7,8,9-tetrahydro-5H-pyrrol[1,2-a]azepine-9-carboxylic acid isopropyl ester Formula: C21H25NO3 MolecularWeight: 339.4281

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)C2=CC=C3N2CCCCC3C(=O)OC(C)C

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)C2=CC=C3N2CCCCC3C(=O)OC(C)C

InChI

InChI=1S/C21H25NO3/c1-14(2)25-21(24)17-6-4-5-13-22-18(17)11-12-19(22)20(23)16-9-7-15(3)8-10-16/h7-12,14,17H,4-6,13H2,1-3H3