![2-[(5-carbethoxy-4-methyl-1H-pyrrol-3-yl)methyl]benzoic acid](/api/spectrum/IDXS19MhdtD/structure.png?h=300&w=458 "2-[(5-carbethoxy-4-methyl-1H-pyrrol-3-yl)methyl]benzoic acid")
| SpectraBase Compound ID | Ke0ouR7gF13 |
|---|---|
| InChI | InChI=1S/C16H17NO4/c1-3-21-16(20)14-10(2)12(9-17-14)8-11-6-4-5-7-13(11)15(18)19/h4-7,9,17H,3,8H2,1-2H3,(H,18,19) |
| InChIKey | HNLJRVFXVWDOOV-UHFFFAOYSA-N |
| Mol Weight | 287.31 g/mol |
| Molecular Formula | C16H17NO4 |
| Exact Mass | 287.115758 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IDXS19MhdtD |
|---|---|
| Name | 2-[(5-Carbethoxy-4-methyl-1H-pyrrol-3-yl)methyl]benzoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 287.115758027 u |
| Formula | C16H17NO4 |
| InChI | InChI=1S/C16H17NO4/c1-3-21-16(20)14-10(2)12(9-17-14)8-11-6-4-5-7-13(11)15(18)19/h4-7,9,17H,3,8H2,1-2H3,(H,18,19) |
| InChIKey | HNLJRVFXVWDOOV-UHFFFAOYSA-N |
| SMILES | C1(=C(C(CC=2C(C(=O)O)=CC=CC2)=CN1)C)C(=O)OCC |