1-(3-(1,3-Benzodioxol-5-yl)-1-oxo-2-propenyl)pyrrolidine
PubChem CID: 694735
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| Compound Synonyms | 1-(3-(1,3-Benzodioxol-5-yl)-1-oxo-2-propenyl)pyrrolidine, 74957-52-1, CHEMBL2203920, 1-[3-(1,3-benzodioxol-5-yl)acryloyl]pyrrolidine, N-(3,4-Methylenedioxycinnamoyl)pyrrolidine, SCHEMBL3115704, SCHEMBL3115705, Pyrrolidine, 1-(3-(1,3-benzodioxol-5-yl)-1-oxo-2-propenyl)-, (E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one, BDBM50401983, STK396046, AKOS002321802, BIM-0028660.P001, AK-968/11986750, SR-01000217550, SR-01000217550-1, 3-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one, (2E)-3-(1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 336.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P27338, P21397 |
| Iupac Name | (E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one |
| Prediction Hob | 1.0 |
| Target Id | NPT582 |
| Xlogp | 2.5 |
| Molecular Formula | C14H15NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SXFYVDPKNPGHKJ-GQCTYLIASA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -3.935 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.102 |
| Compound Name | 1-(3-(1,3-Benzodioxol-5-yl)-1-oxo-2-propenyl)pyrrolidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 245.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 245.105 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 245.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9591902666666665 |
| Inchi | InChI=1S/C14H15NO3/c16-14(15-7-1-2-8-15)6-4-11-3-5-12-13(9-11)18-10-17-12/h3-6,9H,1-2,7-8,10H2/b6-4+ |
| Smiles | C1CCN(C1)C(=O)/C=C/C2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all