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

Systemtic Name: 3-(4-methylphenyl)carbonyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid Openeye Name: 3-(4-methylbenzoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid CAS Name: 3-[(4-methylphenyl)-oxomethyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid IUPAC Name: 3-(4-methylbenzoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid Traditional Name: 3-p-toluoyl-6,7,8,9-tetrahydro-5H-pyrrol[1,2-a]azepine-9-carboxylic acid Formula: C18H19NO3 MolecularWeight: 297.34836

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H19NO3/c1-12-5-7-13(8-6-12)17(20)16-10-9-15-14(18(21)22)4-2-3-11-19(15)16/h5-10,14H,2-4,11H2,1H3,(H,21,22)