[(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] 4-(nitrooxymethyl)benzoate

Systemtic Name: [(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] 4-(nitrooxymethyl)benzoate Openeye Name: [(1S)-1-[(tert-butylamino)methyl]-2-(2-cyclopentylphenoxy)ethyl] 4-(nitrooxymethyl)benzoate CAS Name: 4-(nitrooxymethyl)benzoic acid [(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] ester IUPAC Name: [(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] 4-(nitrooxymethyl)benzoate Traditional Name: 4-(nitrooxymethyl)benzoic acid [(1S)-1-[(tert-butylamino)methyl]-2-(2-cyclopentylphenoxy)ethyl] ester Formula: C26H34N2O6 MolecularWeight: 470.55796

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NCC(COC1=CC=CC=C1C2CCCC2)OC(=O)C3=CC=C(C=C3)CO[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)NC[C@@H](COC1=CC=CC=C1C2CCCC2)OC(=O)C3=CC=C(C=C3)CO[N+](=O)[O-]

InChI

InChI=1S/C26H34N2O6/c1-26(2,3)27-16-22(18-32-24-11-7-6-10-23(24)20-8-4-5-9-20)34-25(29)21-14-12-19(13-15-21)17-33-28(30)31/h6-7,10-15,20,22,27H,4-5,8-9,16-18H2,1-3H3/t22-/m0/s1