3,4-Piperidinediol, 1-[(4-nitrophenyl)methyl]-, (3R,4R)-

SpectraBase Compound ID	2BfPNYQ557e
InChI	InChI=1S/C12H16N2O4/c15-11-5-6-13(8-12(11)16)7-9-1-3-10(4-2-9)14(17)18/h1-4,11-12,15-16H,5-8H2
InChIKey	IZEBGOAPHYWCJV-UHFFFAOYSA-N Google Search
Mol Weight	252.27 g/mol
Molecular Formula	C12H16N2O4
Exact Mass	252.111007 g/mol

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SpectraBase Spectrum ID	5epU6vvM31X
Name	3,4-Piperidinediol, 1-[(4-nitrophenyl)methyl]-, (3R,4R)-
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	252.111006999 u
Formula	C12H16N2O4
InChI	InChI=1S/C12H16N2O4/c15-11-5-6-13(8-12(11)16)7-9-1-3-10(4-2-9)14(17)18/h1-4,11-12,15-16H,5-8H2
InChIKey	IZEBGOAPHYWCJV-UHFFFAOYSA-N
Molecular Weight	252.270 g/mol
SMILES	C1=C(CN2CCC(O)C(C2)O)C=CC(=C1)N(=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR)	0.935051