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

Systemtic Name: 3-(2-butylphenyl)carbonyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid Openeye Name: 3-(2-butylbenzoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid CAS Name: 3-[(2-butylphenyl)-oxomethyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid IUPAC Name: 3-(2-butylbenzoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid Traditional Name: 3-(2-butylbenzoyl)-6,7,8,9-tetrahydro-5H-pyrrol[1,2-a]azepine-9-carboxylic acid Formula: C21H25NO3 MolecularWeight: 339.4281

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=CC=C1C(=O)C2=CC=C3N2CCCCC3C(=O)O

Isomeric SMILES

CCCCC1=CC=CC=C1C(=O)C2=CC=C3N2CCCCC3C(=O)O

InChI

InChI=1S/C21H25NO3/c1-2-3-8-15-9-4-5-10-16(15)20(23)19-13-12-18-17(21(24)25)11-6-7-14-22(18)19/h4-5,9-10,12-13,17H,2-3,6-8,11,14H2,1H3,(H,24,25)