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L-Valine, N-(2'-cyanobiphenyl-4-ylmethyl)-N-trifluoroacetyl-, methyl ester

View entire compound with spectra: 1 NMR

L-Valine, N-(2'-cyanobiphenyl-4-ylmethyl)-N-trifluoroacetyl-, methyl ester
SpectraBase Compound ID 4iclX07jb9c
InChI InChI=1S/C22H21F3N2O3/c1-14(2)19(20(28)30-3)27(21(29)22(23,24)25)13-15-8-10-16(11-9-15)18-7-5-4-6-17(18)12-26/h4-11,14,19H,13H2,1-3H3
InChIKey IAHCIRZMHHEHJJ-UHFFFAOYSA-N
Mol Weight 418.42 g/mol
Molecular Formula C22H21F3N2O3
Exact Mass 418.150427 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 99ZZlp75MH3
Name L-Valine, N-(2'-cyanobiphenyl-4-ylmethyl)-N-trifluoroacetyl-, methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 418.150427030 u
Formula C22H21F3N2O3
InChI InChI=1S/C22H21F3N2O3/c1-14(2)19(20(28)30-3)27(21(29)22(23,24)25)13-15-8-10-16(11-9-15)18-7-5-4-6-17(18)12-26/h4-11,14,19H,13H2,1-3H3
InChIKey IAHCIRZMHHEHJJ-UHFFFAOYSA-N
Molecular Weight 418.416 g/mol
SMILES C1(=CC=C(C=C1)CN(C(C(OC)=O)C(C)C)C(C(F)(F)F)=O)C1=CC=CC=C1C#N