Diethyl [(2R,3S,4R)-N-(methoxycarbonyl)-4-benzyl-2-(ethoxycarbonyl)pyrrolidine-3-yl]malonate

SpectraBase Compound ID	CY5iBoLetVX
InChI	InChI=1S/C23H31NO8/c1-5-30-20(25)18(21(26)31-6-2)17-16(13-15-11-9-8-10-12-15)14-24(23(28)29-4)19(17)22(27)32-7-3/h8-12,16-19H,5-7,13-14H2,1-4H3/t16-,17-,19+/m0/s1
InChIKey	MDURSXKUGPGEHW-JENIJYKNSA-N Google Search
Mol Weight	449.5 g/mol
Molecular Formula	C23H31NO8
Exact Mass	449.204967 g/mol

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SpectraBase Spectrum ID	AvhFOEZsOGa
Name	Diethyl [(2R,3S,4R)-N-(methoxycarbonyl)-4-benzyl-2-(ethoxycarbonyl)pyrrolidine-3-yl]malonate
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	449.204966954 u
Formula	C23H31NO8
InChI	InChI=1S/C23H31NO8/c1-5-30-20(25)18(21(26)31-6-2)17-16(13-15-11-9-8-10-12-15)14-24(23(28)29-4)19(17)22(27)32-7-3/h8-12,16-19H,5-7,13-14H2,1-4H3/t16-,17-,19+/m0/s1
InChIKey	MDURSXKUGPGEHW-JENIJYKNSA-N
Molecular Weight	449.500 g/mol
SMILES	[C@@]1(N(C[C@@]([C@]1(C(C(=O)OCC)C(=O)OCC)[H])(CC=1C=CC=CC1)[H])C(=O)OC)(C(=O)OCC)[H]
Spectrum/Structure Validation Score (Vapor Phase IR)	0.952293