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(1S)-[Phenyl(pyrrolidinecarbonyl)methyl]-2-bromobutanoate

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

(1S)-[Phenyl(pyrrolidinecarbonyl)methyl]-2-bromobutanoate
SpectraBase Compound ID HuupmwSVX5q
InChI InChI=1S/C16H20BrNO3/c1-2-13(17)16(20)21-14(12-8-4-3-5-9-12)15(19)18-10-6-7-11-18/h3-5,8-9,13-14H,2,6-7,10-11H2,1H3/t13?,14-/m0/s1
InChIKey TUHSGYJSQDLWMT-KZUDCZAMSA-N
Mol Weight 354.24 g/mol
Molecular Formula C16H20BrNO3
Exact Mass 353.062657 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID u6nR1i7cx1
Name (1S)-[Phenyl(pyrrolidinecarbonyl)methyl]-2-bromobutanoate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 353.062656505 u
Formula C16H20BrNO3
InChI InChI=1S/C16H20BrNO3/c1-2-13(17)16(20)21-14(12-8-4-3-5-9-12)15(19)18-10-6-7-11-18/h3-5,8-9,13-14H,2,6-7,10-11H2,1H3/t13?,14-/m0/s1
InChIKey TUHSGYJSQDLWMT-KZUDCZAMSA-N
Molecular Weight 354.244 g/mol
SMILES C([C@@](OC(=O)C(Br)CC)(C=1C=CC=CC1)[H])(N1CCCC1)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.82821