Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-05-17 00:54:36 UTC |
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Update Date | 2019-07-23 07:14:06 UTC |
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HMDB ID | HMDB0060336 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1,4'-Bipiperidine-1'-carboxylic acid |
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Description | 1,4'-Bipiperidine-1'-carboxylic acid 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. 1,4'-Bipiperidine-1'-carboxylic acid is a very strong basic compound (based on its pKa). |
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Structure | InChI=1S/C11H20N2O2/c14-11(15)13-8-4-10(5-9-13)12-6-2-1-3-7-12/h10H,1-9H2,(H,14,15) |
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Synonyms | Value | Source |
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[1,4'-Bipiperidine]-1'-carboxylic acid | Kegg | [1,4'-Bipiperidine]-1'-carboxylate | Generator | 1,4'-Bipiperidine-1'-carboxylate | Generator |
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Chemical Formula | C11H20N2O2 |
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Average Molecular Weight | 212.2887 |
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Monoisotopic Molecular Weight | 212.152477894 |
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IUPAC Name | [1,4'-bipiperidine]-1'-carboxylic acid |
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Traditional Name | [1,4'-bipiperidine]-1'-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)N1CCC(CC1)N1CCCCC1 |
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InChI Identifier | InChI=1S/C11H20N2O2/c14-11(15)13-8-4-10(5-9-13)12-6-2-1-3-7-12/h10H,1-9H2,(H,14,15) |
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InChI Key | FJWVEDMJFKIJFB-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
- 4-aminopiperidine
- Carbamic acid
- Carbamic acid derivative
- Carbonic acid derivative
- Tertiary amine
- Tertiary aliphatic amine
- Azacycle
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Carbonyl group
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | Not Available |
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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 IndicesUnderivatizedDerivatized |
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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 - 1,4'-Bipiperidine-1'-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-4900000000-488b8998bb860ae2995b | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,4'-Bipiperidine-1'-carboxylic acid GC-MS (1 TMS) - 70eV, Positive | splash10-0100-7930000000-00a699b6597bcda676d8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,4'-Bipiperidine-1'-carboxylic acid 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 - 1,4'-Bipiperidine-1'-carboxylic acid 10V, Positive-QTOF | splash10-02t9-0930000000-f7445bf602e9c1680926 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4'-Bipiperidine-1'-carboxylic acid 20V, Positive-QTOF | splash10-014i-1910000000-ff42333711be6b5accb6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4'-Bipiperidine-1'-carboxylic acid 40V, Positive-QTOF | splash10-0g0x-7900000000-116cf3b48b17d191f5c9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4'-Bipiperidine-1'-carboxylic acid 10V, Negative-QTOF | splash10-03xr-0890000000-7c2693a367e52b8c58cd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4'-Bipiperidine-1'-carboxylic acid 20V, Negative-QTOF | splash10-02t9-2950000000-436f6fbe13f0ed42e139 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4'-Bipiperidine-1'-carboxylic acid 40V, Negative-QTOF | splash10-001i-9600000000-49dacad7618ed8185442 | 2017-10-06 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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