Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:03:28 UTC |
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Update Date | 2021-09-26 22:51:08 UTC |
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HMDB ID | HMDB0243831 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine |
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Description | 1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine, also known as 1,3-bycp or BA 14, belongs to the class of organic compounds known as n-benzoylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. Based on a literature review a small amount of articles have been published on 1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(1,3-benzodioxol-5-ylcarbonyl)piperidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine 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 | O=C(N1CCCCC1)C1=CC2=C(OCO2)C=C1 InChI=1S/C13H15NO3/c15-13(14-6-2-1-3-7-14)10-4-5-11-12(8-10)17-9-16-11/h4-5,8H,1-3,6-7,9H2 |
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Synonyms | Value | Source |
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1,3-BYCP | HMDB | BA 14 | HMDB | BA-14 | HMDB |
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Chemical Formula | C13H15NO3 |
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Average Molecular Weight | 233.267 |
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Monoisotopic Molecular Weight | 233.105193347 |
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IUPAC Name | 1-(2H-1,3-benzodioxole-5-carbonyl)piperidine |
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Traditional Name | 1-(2H-1,3-benzodioxole-5-carbonyl)piperidine |
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CAS Registry Number | Not Available |
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SMILES | O=C(N1CCCCC1)C1=CC2=C(OCO2)C=C1 |
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InChI Identifier | InChI=1S/C13H15NO3/c15-13(14-6-2-1-3-7-14)10-4-5-11-12(8-10)17-9-16-11/h4-5,8H,1-3,6-7,9H2 |
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InChI Key | BXBNADAPIHHXJQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-benzoylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. |
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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 | N-acylpiperidines |
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Direct Parent | N-benzoylpiperidines |
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Alternative Parents | |
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Substituents | - N-benzoylpiperidine
- Benzodioxole
- Benzenoid
- Tertiary carboxylic acid amide
- Carboxamide group
- Acetal
- Carboxylic acid derivative
- Azacycle
- Oxacycle
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 IndicesUnderivatized |
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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-(1,3-Benzodioxol-5-ylcarbonyl)piperidine GC-MS (Non-derivatized) - 70eV, Positive | splash10-000t-9860000000-058d39f19b1435f395d5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine 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-(1,3-Benzodioxol-5-ylcarbonyl)piperidine 10V, Positive-QTOF | splash10-001i-0190000000-2f9274cba3f1537821f4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine 20V, Positive-QTOF | splash10-001i-0290000000-4ecf7ffd617d1b8fe657 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine 40V, Positive-QTOF | splash10-00dj-0900000000-7d42cbd4395f7a4f0d83 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine 10V, Negative-QTOF | splash10-001i-0090000000-dd60f34ce2ad90a41edb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine 20V, Negative-QTOF | splash10-001i-0090000000-5462263e9f526ba2b1a5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine 40V, Negative-QTOF | splash10-100u-2970000000-0955f7bebaa2a6849d50 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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