Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 00:19:05 UTC |
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Update Date | 2021-09-26 22:56:56 UTC |
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HMDB ID | HMDB0247311 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate |
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Description | 71233-25-5 belongs to the class of organic compounds known as piperidinecarboxylic acids. Piperidinecarboxylic acids are compounds containing a piperidine ring which bears a carboxylic acid group. Based on a literature review very few articles have been published on 71233-25-5. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-tert-butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CCOC(=O)C1CCN(CC1=O)C(=O)OC(C)(C)C InChI=1S/C13H21NO5/c1-5-18-11(16)9-6-7-14(8-10(9)15)12(17)19-13(2,3)4/h9H,5-8H2,1-4H3 |
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Synonyms | Value | Source |
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1-Tert-butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylic acid | Generator |
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Chemical Formula | C13H21NO5 |
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Average Molecular Weight | 271.313 |
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Monoisotopic Molecular Weight | 271.14197278 |
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IUPAC Name | 1-tert-butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate |
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Traditional Name | 1-tert-butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate |
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CAS Registry Number | Not Available |
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SMILES | CCOC(=O)C1CCN(CC1=O)C(=O)OC(C)(C)C |
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InChI Identifier | InChI=1S/C13H21NO5/c1-5-18-11(16)9-6-7-14(8-10(9)15)12(17)19-13(2,3)4/h9H,5-8H2,1-4H3 |
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InChI Key | WCTXJAXKORIYNA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as piperidinecarboxylic acids. Piperidinecarboxylic acids are compounds containing a piperidine ring which bears a carboxylic acid group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Piperidines |
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Sub Class | Piperidinecarboxylic acids and derivatives |
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Direct Parent | Piperidinecarboxylic acids |
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Alternative Parents | |
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Substituents | - Piperidinecarboxylic acid
- Piperidinone
- 1,3-dicarbonyl compound
- Carbamic acid ester
- Carboxylic acid ester
- Ketone
- Cyclic ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Azacycle
- Organic oxide
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TMS,isomer #1 | CCOC(=O)C1=C(O[Si](C)(C)C)CN(C(=O)OC(C)(C)C)CC1 | 1976.0 | Semi standard non polar | 33892256 | 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TMS,isomer #1 | CCOC(=O)C1=C(O[Si](C)(C)C)CN(C(=O)OC(C)(C)C)CC1 | 1963.9 | Standard non polar | 33892256 | 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TMS,isomer #1 | CCOC(=O)C1=C(O[Si](C)(C)C)CN(C(=O)OC(C)(C)C)CC1 | 2424.4 | Standard polar | 33892256 | 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TMS,isomer #2 | CCOC(=O)C1CCN(C(=O)OC(C)(C)C)C=C1O[Si](C)(C)C | 1920.6 | Semi standard non polar | 33892256 | 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TMS,isomer #2 | CCOC(=O)C1CCN(C(=O)OC(C)(C)C)C=C1O[Si](C)(C)C | 1822.6 | Standard non polar | 33892256 | 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TMS,isomer #2 | CCOC(=O)C1CCN(C(=O)OC(C)(C)C)C=C1O[Si](C)(C)C | 2553.3 | Standard polar | 33892256 | 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TBDMS,isomer #1 | CCOC(=O)C1=C(O[Si](C)(C)C(C)(C)C)CN(C(=O)OC(C)(C)C)CC1 | 2186.3 | Semi standard non polar | 33892256 | 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TBDMS,isomer #1 | CCOC(=O)C1=C(O[Si](C)(C)C(C)(C)C)CN(C(=O)OC(C)(C)C)CC1 | 2136.4 | Standard non polar | 33892256 | 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TBDMS,isomer #1 | CCOC(=O)C1=C(O[Si](C)(C)C(C)(C)C)CN(C(=O)OC(C)(C)C)CC1 | 2514.4 | Standard polar | 33892256 | 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TBDMS,isomer #2 | CCOC(=O)C1CCN(C(=O)OC(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 2129.4 | Semi standard non polar | 33892256 | 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TBDMS,isomer #2 | CCOC(=O)C1CCN(C(=O)OC(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 1995.3 | Standard non polar | 33892256 | 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate,1TBDMS,isomer #2 | CCOC(=O)C1CCN(C(=O)OC(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 2616.2 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9500000000-38b5da636ee562ddaf71 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate 10V, Positive-QTOF | splash10-00di-0490000000-f2b1bb7402756afc90d0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate 20V, Positive-QTOF | splash10-00di-0920000000-25f048697c0a32ded94b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate 40V, Positive-QTOF | splash10-004j-6910000000-ce99916c9d60d93d6c25 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate 10V, Negative-QTOF | splash10-00di-0090000000-adc1dd865c4068f204e8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate 20V, Negative-QTOF | splash10-00di-2590000000-2c99109ed6b56b7f8f50 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Tert-Butyl 4-ethyl 3-oxopiperidine-1,4-dicarboxylate 40V, Negative-QTOF | splash10-006y-9700000000-f64a5d4d6bb28e9a3caf | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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