![3-({[1-(2,4-dimethylphenyl)ethyl]amino}carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid](/api/spectrum/CeELuO84Gw5/structure.png?h=300&w=458 "3-({[1-(2,4-dimethylphenyl)ethyl]amino}carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid")
| SpectraBase Compound ID | E8DLZLvqAMq |
|---|---|
| InChI | InChI=1S/C18H23NO4/c1-9-4-5-12(10(2)8-9)11(3)19-17(20)15-13-6-7-14(23-13)16(15)18(21)22/h4-5,8,11,13-16H,6-7H2,1-3H3,(H,19,20)(H,21,22)/t11?,13-,14+,15+,16+/m0/s1 |
| InChIKey | YNTFPZKHCJCOIL-XAXWJCQBSA-N |
| Mol Weight | 317.38 g/mol |
| Molecular Formula | C18H23NO4 |
| Exact Mass | 317.162708 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CeELuO84Gw5 |
|---|---|
| Name | 3-({[1-(2,4-dimethylphenyl)ethyl]amino}carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 317.162708221 u |
| Formula | C18H23NO4 |
| InChI | InChI=1S/C18H23NO4/c1-9-4-5-12(10(2)8-9)11(3)19-17(20)15-13-6-7-14(23-13)16(15)18(21)22/h4-5,8,11,13-16H,6-7H2,1-3H3,(H,19,20)(H,21,22)/t11?,13-,14+,15+,16+/m0/s1 |
| InChIKey | YNTFPZKHCJCOIL-XAXWJCQBSA-N |
| SMILES | N(C(C=1C(=CC(=CC1)C)C)C)C([C@]1([C@](C(=O)O)([C@@]2(O[C@]1(CC2)[H])[H])[H])[H])=O |