![(3S,8S,9R,9aS)-8-hydroxy-3-(hydroxymethyl)-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine-9-carboxylic acid methyl ester](/api/spectrum/2o1CPIbj6lJ/structure.png?h=300&w=458 "(3S,8S,9R,9aS)-8-hydroxy-3-(hydroxymethyl)-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine-9-carboxylic acid methyl ester")
| SpectraBase Compound ID | 2aUUrU9sghM |
|---|---|
| InChI | InChI=1S/C12H21NO4/c1-17-12(16)11-9-5-4-8(7-14)13(9)6-2-3-10(11)15/h8-11,14-15H,2-7H2,1H3/t8-,9-,10-,11+/m0/s1 |
| InChIKey | XUWRYYPGRTUIGO-XWLWVQCSSA-N |
| Mol Weight | 243.3 g/mol |
| Molecular Formula | C12H21NO4 |
| Exact Mass | 243.147058 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 2o1CPIbj6lJ |
|---|---|
| Name | (3S,8S,9R,9aS)-8-hydroxy-3-(hydroxymethyl)-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine-9-carboxylic acid methyl ester |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C12H21NO4 |
| InChI | InChI=1S/C12H21NO4/c1-17-12(16)11-9-5-4-8(7-14)13(9)6-2-3-10(11)15/h8-11,14-15H,2-7H2,1H3/t8-,9-,10-,11+/m0/s1 |
| InChIKey | XUWRYYPGRTUIGO-XWLWVQCSSA-N |
| Molecular Weight | 243.303 g/mol |
| SMILES | OC[C@]1(N2[C@]([C@]([C@](CCC2)(O)[H])(C(=O)OC)[H])(CC1)[H])[H] |
| SPLASH | splash10-03di-0090000000-037c820d2a3becac8f5c |
| Source of Spectrum | F-70-3163-13 |
| Synonyms | (3S,8S,9R,9aS)-8-hydroxy-3-methylol-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrol[1,2-a]azepine-9-carboxylic acid methyl ester Methyl (3S,8S,9R,9aS)-3-(hydroxymethyl)-8-oxidanyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine-9-carboxylate Methyl (3S,8S,9R,9aS)-8-hydroxy-3-(hydroxymethyl)-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine-9-carboxylate |
| Wiley ID | 1596671 |