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(2R,7S,Z)-1-(Benzo[D][1,3]dioxol-5-ylmethyl)-2-(tert-butyl)-3-(cyclopropylmethylene)-7-phenyl-2,3,6,7-tetrahydroimidazo[1,2-A]pyrimidin-5(1H)-one

View entire compound with spectra: 1 FTIR

(2R,7S,Z)-1-(Benzo[D][1,3]dioxol-5-ylmethyl)-2-(tert-butyl)-3-(cyclopropylmethylene)-7-phenyl-2,3,6,7-tetrahydroimidazo[1,2-A]pyrimidin-5(1H)-one
SpectraBase Compound ID 9bzixPUT06k
InChI InChI=1S/C28H31N3O3/c1-28(2,3)26-22(13-18-9-10-18)31-25(32)15-21(20-7-5-4-6-8-20)29-27(31)30(26)16-19-11-12-23-24(14-19)34-17-33-23/h4-8,11-14,18,21,26H,9-10,15-17H2,1-3H3/b22-13-/t21-,26-/m0/s1
InChIKey MKIKDSSZDHQBFM-XFIRHOODSA-N
Mol Weight 457.57 g/mol
Molecular Formula C28H31N3O3
Exact Mass 457.236542 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID H4COsJOO0tj
Name (2R,7S,Z)-1-(Benzo[D][1,3]dioxol-5-ylmethyl)-2-(tert-butyl)-3-(cyclopropylmethylene)-7-phenyl-2,3,6,7-tetrahydroimidazo[1,2-A]pyrimidin-5(1H)-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 457.236541867 u
Formula C28H31N3O3
InChI InChI=1S/C28H31N3O3/c1-28(2,3)26-22(13-18-9-10-18)31-25(32)15-21(20-7-5-4-6-8-20)29-27(31)30(26)16-19-11-12-23-24(14-19)34-17-33-23/h4-8,11-14,18,21,26H,9-10,15-17H2,1-3H3/b22-13-/t21-,26-/m0/s1
InChIKey MKIKDSSZDHQBFM-XFIRHOODSA-N
Molecular Weight 457.574 g/mol
SMILES C12=N[C@@](CC(N2\C(=C/C2CC2)[C@](N1CC1=CC=C2OCOC2=C1)(C(C)(C)C)[H])=O)(C1=CC=CC=C1)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.8409