(1S,4S,6R,7R)-2-oxa-5-Azabicyclo[4.1.0]heptane-4,5,7-tricarboxylic acid - 5-benzyl ester,7-T-butyl ester,4-methyl ester - Optional[Vapor Phase IR] - Spectrum

SpectraBase Compound ID	GrsBPN5tIxm
InChI	InChI=1S/C20H25NO7/c1-20(2,3)28-18(23)14-15-16(14)26-11-13(17(22)25-4)21(15)19(24)27-10-12-8-6-5-7-9-12/h5-9,13-16H,10-11H2,1-4H3/t13-,14+,15+,16-/m0/s1
InChIKey	AORJRGKPKSMPGA-JJXSEGSLSA-N Google Search
Mol Weight	391.42 g/mol
Molecular Formula	C20H25NO7
Exact Mass	391.163102 g/mol

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SpectraBase Spectrum ID	Hc8mlrxWTrj
Name	(1S,4S,6R,7R)-2-oxa-5-Azabicyclo[4.1.0]heptane-4,5,7-tricarboxylic acid - 5-benzyl ester,7-T-butyl ester,4-methyl ester
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	391.163102142 u
Formula	C20H25NO7
InChI	InChI=1S/C20H25NO7/c1-20(2,3)28-18(23)14-15-16(14)26-11-13(17(22)25-4)21(15)19(24)27-10-12-8-6-5-7-9-12/h5-9,13-16H,10-11H2,1-4H3/t13-,14+,15+,16-/m0/s1
InChIKey	AORJRGKPKSMPGA-JJXSEGSLSA-N
Molecular Weight	391.420 g/mol
SMILES	[C@@]1([C@]2(N([C@](C(=O)OC)(CO[C@@]12[H])[H])C(OCC=1C=CC=CC1)=O)[H])(C(OC(C)(C)C)=O)[H]
Spectrum/Structure Validation Score (Vapor Phase IR)	0.976627