(2R,5S)-2-phenyl-5-[4-(trifluoromethyl)phenyl]-3-pyrroline-2,4-dicarboxylic acid dimethyl ester

SpectraBase Compound ID	1TuWCCaVwuR
InChI	InChI=1S/C21H18F3NO4/c1-28-18(26)16-12-20(19(27)29-2,14-6-4-3-5-7-14)25-17(16)13-8-10-15(11-9-13)21(22,23)24/h3-12,17,25H,1-2H3/t17-,20+/m0/s1
InChIKey	CTHKNGQOWCHOAO-FXAWDEMLSA-N Google Search
Mol Weight	405.37 g/mol
Molecular Formula	C21H18F3NO4
Exact Mass	405.118793 g/mol

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SpectraBase Spectrum ID	BM2nMzjg7d4
Name	(2R,5S)-2-Phenyl-5-[4-(trifluoromethyl)phenyl]-3-pyrroline-2,4-dicarboxylic acid dimethyl ester
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	405.118792549 u
Formula	C21H18F3NO4
InChI	InChI=1S/C21H18F3NO4/c1-28-18(26)16-12-20(19(27)29-2,14-6-4-3-5-7-14)25-17(16)13-8-10-15(11-9-13)21(22,23)24/h3-12,17,25H,1-2H3/t17-,20+/m0/s1
InChIKey	CTHKNGQOWCHOAO-FXAWDEMLSA-N
Molecular Weight	405.373 g/mol
SMILES	C1(=C[C@](C(=O)OC)(C=2C=CC=CC2)N[C@]1(C=1C=CC(C(F)(F)F)=CC1)[H])C(=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR)	0.901954