2-[2-(Carbethoxyamino)benzoyl]malonic acid diethyl ester

SpectraBase Compound ID	4dQIupyw3S3
InChI	InChI=1S/C17H21NO7/c1-4-23-15(20)13(16(21)24-5-2)14(19)11-9-7-8-10-12(11)18-17(22)25-6-3/h7-10,19H,4-6H2,1-3H3,(H,18,22)
InChIKey	WTMLYQAVLYWSIS-UHFFFAOYSA-N Google Search
Mol Weight	351.36 g/mol
Molecular Formula	C17H21NO7
Exact Mass	351.131802 g/mol

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SpectraBase Spectrum ID	HNqoweUsDET
Name	2-[2-(Carbethoxyamino)benzoyl]malonic acid diethyl ester
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	351.131802013 u
Formula	C17H21NO7
InChI	InChI=1S/C17H21NO7/c1-4-23-15(20)13(16(21)24-5-2)14(19)11-9-7-8-10-12(11)18-17(22)25-6-3/h7-10,19H,4-6H2,1-3H3,(H,18,22)
InChIKey	WTMLYQAVLYWSIS-UHFFFAOYSA-N
Molecular Weight	351.355 g/mol
SMILES	C(=C(C1=C(NC(=O)OCC)C=CC=C1)O)(C(=O)OCC)C(=O)OCC
Spectrum/Structure Validation Score (Vapor Phase IR)	0.969937