Ethyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate
PubChem CID: 34167
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| Compound Synonyms | 28125-84-0, Ethyl 1-methyl-1,2,5,6-tetrahydronicotinate, ethyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate, Homoarecoline, Arecaidine Ethyl Ester, Arecaidine-ethyl ester, ethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate, NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, ETHYL ESTER, 3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, ethyl ester, 1,2,5,6-Tetrahydro-1-methylpyridine-3-carboxylic acid ethyl ester, BRN 0125290, 6H6C253KKJ, SCHEMBL7276350, Ethyl1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate, DTXSID30182404, CHEBI:166574, UNARQANIGOBIHM-UHFFFAOYSA-N, AKOS015850968, DB-067884, Ethyl 1,2,5,6-tetrahydro-1-methyl-3-pyridinecarboxylate, ETHYL 1-METHYL-1,2,5,6-TETRAHYDRO-3-PYRIDINECARBOXYLATE |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Description | Isolated from betel nuts. Homoarecoline is found in nuts. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 199.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Superclass | Alkaloids and derivatives |
| Molecular Formula | C9H15NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UNARQANIGOBIHM-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | 0.234 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.694 |
| Synonyms | Arecaidine ethyl ester, Arecaidine-ethyl ester, Ethyl 1-methyl-1,2,5,6-tetrahydronicotinate, Homoarecoline, Nicotinic acid, 1,2,5,6-tetrahydro-1-methyl-, ethyl ester, Ethyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid |
| Compound Name | Ethyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 169.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 169.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 169.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | -1.1447887999999997 |
| Inchi | InChI=1S/C9H15NO2/c1-3-12-9(11)8-5-4-6-10(2)7-8/h5H,3-4,6-7H2,1-2H3 |
| Smiles | CCOC(=O)C1=CCCN(C1)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Alkaloids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Areca Catechu (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pyrola Calliantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pyrola Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pyrola Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pyrola Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all