3-[(2S)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl]oxybenzoate

Systemtic Name: 3-[(2S)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl]oxybenzoate Openeye Name: 3-[(1S)-2-(azepan-1-yl)-1-methyl-2-oxo-ethoxy]benzoate CAS Name: 3-[(2S)-1-(1-azepanyl)-1-oxopropan-2-yl]oxybenzoate IUPAC Name: 3-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxybenzoate Traditional Name: 3-[(1S)-2-(azepan-1-yl)-2-keto-1-methyl-ethoxy]benzoate Formula: C16H20NO4- MolecularWeight: 290.3343

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCCCCC1)OC2=CC=CC(=C2)C(=O)[O-]

Isomeric SMILES

C[C@@H](C(=O)N1CCCCCC1)OC2=CC=CC(=C2)C(=O)[O-]

InChI

InChI=1S/C16H21NO4/c1-12(15(18)17-9-4-2-3-5-10-17)21-14-8-6-7-13(11-14)16(19)20/h6-8,11-12H,2-5,9-10H2,1H3,(H,19,20)/p-1/t12-/m0/s1