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L-Phenylalanine, N-(2-chloroethoxycarbonyl)-, isobutyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

L-Phenylalanine, N-(2-chloroethoxycarbonyl)-, isobutyl ester
SpectraBase Compound ID DGbJd6SFeGm
InChI InChI=1S/C16H22ClNO4/c1-12(2)11-22-15(19)14(18-16(20)21-9-8-17)10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,18,20)
InChIKey JFULZWHFUZJYDX-UHFFFAOYSA-N
Mol Weight 327.81 g/mol
Molecular Formula C16H22ClNO4
Exact Mass 327.123736 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID K02iOf8O0om
Name L-Phenylalanine, N-(2-chloroethoxycarbonyl)-, isobutyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 327.123735888 u
Formula C16H22ClNO4
InChI InChI=1S/C16H22ClNO4/c1-12(2)11-22-15(19)14(18-16(20)21-9-8-17)10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,18,20)
InChIKey JFULZWHFUZJYDX-UHFFFAOYSA-N
Molecular Weight 327.808 g/mol
SMILES C1=CC=C(C=C1)CC(NC(OCCCl)=O)C(OCC(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.969033