| SpectraBase Spectrum ID |
5QHN3OsY7dJ |
| Name |
(3S,4R)-3-Benzoxy-4-(2-bromo-1,1-dimethyl-ethyl)-1-cyclohexyl-azetidin-2-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
393.130342144 u |
| Formula |
C20H28BrNO2 |
| InChI |
InChI=1S/C20H28BrNO2/c1-20(2,14-21)18-17(24-13-15-9-5-3-6-10-15)19(23)22(18)16-11-7-4-8-12-16/h3,5-6,9-10,16-18H,4,7-8,11-14H2,1-2H3/t17-,18-/m0/s1 |
| InChIKey |
ZCEFFRGHXQIBBF-ROUUACIJSA-N |
| Molecular Weight |
394.353 g/mol |
| SMILES |
C1(N(C2CCCCC2)[C@@]([C@@]1(OCC=1C=CC=CC1)[H])(C(CBr)(C)C)[H])=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.881578 |
