tert-butyl 4-[3-[4-(cyanomethyl)phenoxy]-2-oxidanyl-propyl]-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-[3-[4-(cyanomethyl)phenoxy]-2-oxidanyl-propyl]-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[3-[4-(cyanomethyl)phenoxy]-2-hydroxy-propyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[3-[4-(cyanomethyl)phenoxy]-2-hydroxypropyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[3-[4-(cyanomethyl)phenoxy]-2-hydroxypropyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[3-[4-(cyanomethyl)phenoxy]-2-hydroxy-propyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C21H31N3O4 MolecularWeight: 389.48854

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CC1)CC(COC2=CC=C(C=C2)CC#N)O

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CC1)CC(COC2=CC=C(C=C2)CC#N)O

InChI

InChI=1S/C21H31N3O4/c1-21(2,3)28-20(26)24-12-4-11-23(13-14-24)15-18(25)16-27-19-7-5-17(6-8-19)9-10-22/h5-8,18,25H,4,9,11-16H2,1-3H3