(3S)-2-hexanoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: (3S)-2-hexanoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: (3S)-2-hexanoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3S)-2-(1-oxohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate IUPAC Name: (3S)-2-hexanoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3S)-2-caproyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Formula: C16H20NO3- MolecularWeight: 274.3349

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=O)N1CC2=CC=CC=C2CC1C(=O)[O-]

Isomeric SMILES

CCCCCC(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)[O-]

InChI

InChI=1S/C16H21NO3/c1-2-3-4-9-15(18)17-11-13-8-6-5-7-12(13)10-14(17)16(19)20/h5-8,14H,2-4,9-11H2,1H3,(H,19,20)/p-1/t14-/m0/s1