(2R)-2-[(benzylthio)methyl]-5-keto-pyrrolidine-1-carboxylic acid tert-butyl ester

SpectraBase Compound ID	LtBQVLIHNDA
InChI	InChI=1S/C17H23NO3S/c1-17(2,3)21-16(20)18-14(9-10-15(18)19)12-22-11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3/t14-/m1/s1
InChIKey	YKAGWDCLZRKXSW-CQSZACIVSA-N Google Search
Mol Weight	321.44 g/mol
Molecular Formula	C17H23NO3S
Exact Mass	321.139865 g/mol

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SpectraBase Spectrum ID	J7lv0qTctge
Name	(2R)-2-[(Benzylthio)methyl]-5-keto-pyrrolidine-1-carboxylic acid tert-butyl ester
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	321.139864776 u
Formula	C17H23NO3S
InChI	InChI=1S/C17H23NO3S/c1-17(2,3)21-16(20)18-14(9-10-15(18)19)12-22-11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3/t14-/m1/s1
InChIKey	YKAGWDCLZRKXSW-CQSZACIVSA-N
Molecular Weight	321.435 g/mol
SMILES	C(N1C(CC[C@@]1(CSCC1=CC=CC=C1)[H])=O)(OC(C)(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR)	0.907391