| SpectraBase Spectrum ID |
BPZe5VyvO9o |
| Name |
(1S,3R,4R)-3-Benzylsulfanylmethyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
333.176250285 u |
| Formula |
C19H27NO2S |
| InChI |
InChI=1S/C19H27NO2S/c1-19(2,3)22-18(21)20-16-10-9-15(11-16)17(20)13-23-12-14-7-5-4-6-8-14/h4-8,15-17H,9-13H2,1-3H3/t15-,16+,17+/m1/s1 |
| InChIKey |
PBGBOBXOJKRSPW-IKGGRYGDSA-N |
| Molecular Weight |
333.490 g/mol |
| SMILES |
C(N1[C@@]2(C[C@]([C@@]1(CSCC1=CC=CC=C1)[H])(CC2)[H])[H])(OC(C)(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.843645 |
![(1S,3R,4R)-3-Benzylsulfanylmethyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester](/api/spectrum/BPZe5VyvO9o/structure.png?h=300&w=458 "(1S,3R,4R)-3-Benzylsulfanylmethyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester")
