Ethyl (2E,4S)-4-[(benzyloxy)carbonylamino]-2-bromo-5-methylhex-2-enoate

SpectraBase Compound ID	6wEd6SHKLhM
InChI	InChI=1S/C17H22BrNO4/c1-4-22-16(20)14(18)10-15(12(2)3)19-17(21)23-11-13-8-6-5-7-9-13/h5-10,12,15H,4,11H2,1-3H3,(H,19,21)/b14-10+/t15-/m1/s1
InChIKey	IRROBGKCWCMZFA-YVGNARHYSA-N Google Search
Mol Weight	384.27 g/mol
Molecular Formula	C17H22BrNO4
Exact Mass	383.073221 g/mol

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SpectraBase Spectrum ID	4ztFZfY1aRl
Name	Ethyl (2E,4S)-4-[(benzyloxy)carbonylamino]-2-bromo-5-methylhex-2-enoate
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	383.073221188 u
Formula	C17H22BrNO4
InChI	InChI=1S/C17H22BrNO4/c1-4-22-16(20)14(18)10-15(12(2)3)19-17(21)23-11-13-8-6-5-7-9-13/h5-10,12,15H,4,11H2,1-3H3,(H,19,21)/b14-10+/t15-/m1/s1
InChIKey	IRROBGKCWCMZFA-YVGNARHYSA-N
Molecular Weight	384.270 g/mol
SMILES	C(\C(=C/[C@](C(C)C)(NC(=O)OCC=1C=CC=CC1)[H])Br)(=O)OCC
Spectrum/Structure Validation Score (Vapor Phase IR)	0.887937