(3S)-3-phenyl-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)propanoate

Systemtic Name: (3S)-3-phenyl-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)propanoate Openeye Name: (3S)-3-phenyl-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)propanoate CAS Name: (3S)-3-phenyl-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)propanoate IUPAC Name: (3S)-3-phenyl-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)propanoate Traditional Name: (3S)-3-phenyl-3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)propionate Formula: C15H20N2O2 MolecularWeight: 260.3315

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=[NH+]CC1)NC(CC(=O)[O-])C2=CC=CC=C2

Isomeric SMILES

C1CCC(=[NH+]CC1)N[C@@H](CC(=O)[O-])C2=CC=CC=C2

InChI

InChI=1S/C15H20N2O2/c18-15(19)11-13(12-7-3-1-4-8-12)17-14-9-5-2-6-10-16-14/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,16,17)(H,18,19)/t13-/m0/s1