1-(m-Methoxycinnamoyl)pyrrolidine
PubChem CID: 5373710
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| Compound Synonyms | 1-(m-Methoxycinnamoyl)pyrrolidine, CM5B627XXN, Pyrrolidine, 1-(m-methoxycinnamoyl)-, UNII-CM5B627XXN, 3-(3-Methoxyphenyl)-1-pyrrolidin-1-yl-prop-2-en-1-one, Pyrrolidine, 1-(3-(3-methoxyphenyl)-1-oxo-2-propenyl)-, 2-Propen-1-one, 3-(3-methoxyphenyl)-1-(1-pyrrolidinyl)-, 486447-31-8, (2E)-3-(3-Methoxyphenyl)-1-(1-pyrrolidinyl)-2-propen-1-one, 2-Propen-1-one, 3-(3-methoxyphenyl)-1-(1-pyrrolidinyl)-, (2E)-, (E)-3-(3-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one, CHEMBL4855446, CHEBI:157735, m-Methoxycinnamic acid pyrrolidide, MFCD10570917, AKOS008928495, 1-(m-Methoxycinnamoyl)pyrrolidine, 8CI, 1-[(2E)-3-(3-Methoxyphenyl)-2-propenoyl]pyrrolidine #, (2E)-3-(3-methoxyphenyl)-1-(pyrrolidin-1-yl)prop-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Description | Alkaloid from the roots of kava (Piper methysticum). FDA advises against use of kava in food due to potential risk of severe liver damage (2002). 1-(m-Methoxycinnamoyl)pyrrolidine is found in beverages. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 282.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(3-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one |
| Prediction Hob | 1.0 |
| Class | Cinnamic acids and derivatives |
| Xlogp | 2.3 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Molecular Formula | C14H17NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LAPTWLCIZWFMJK-BQYQJAHWSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -4.054 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 4.125 |
| Synonyms | 1-(m-Methoxycinnamoyl)pyrrolidine, 8CI, m-Methoxycinnamic acid pyrrolidide, 1-(m-Methoxycinnamoyl)pyrrolidine, 8ci |
| Compound Name | 1-(m-Methoxycinnamoyl)pyrrolidine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 231.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 231.126 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 231.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Esol | -3.0289054705882346 |
| Inchi | InChI=1S/C14H17NO2/c1-17-13-6-4-5-12(11-13)7-8-14(16)15-9-2-3-10-15/h4-8,11H,2-3,9-10H2,1H3/b8-7+ |
| Smiles | COC1=CC=CC(=C1)/C=C/C(=O)N2CCCC2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Coumaric acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Asplenium Adiantum-Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Distemonanthus Benthamianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all