4-(3-(1,3-Benzodioxol-5-yl)-1-oxo-2-propenyl)morpholine
PubChem CID: 682145
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| Compound Synonyms | 4-(3-(1,3-Benzodioxol-5-yl)-1-oxo-2-propenyl)morpholine, 74957-53-2, CHEMBL118703, Morpholine, 4-(3-(1,3-benzodioxol-5-yl)-1-oxo-2-propenyl)-, MLS000562661, 3-Benzo[1,3]dioxol-5-yl-1-morpholin-4-yl-propenone, SCHEMBL20866523, HMS2330K17, (E)-3-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylprop-2-en-1-one, BDBM50401985, STK416912, AKOS000536036, NCGC00245485-01, SMR000175479, AB00083056-01, 4-[3-(1,3-benzodioxol-5-yl)acryloyl]morpholine, Z31721639, (2E)-3-(1,3-benzodioxol-5-yl)-1-(morpholin-4-yl)prop-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 48.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 351.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | B2RXH2, P00352, P00811, P15428, Q96QE3, P83916, P08659, P80244, P06280, P27338, P21397 |
| Iupac Name | (E)-3-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylprop-2-en-1-one |
| Prediction Hob | 1.0 |
| Target Id | NPT48, NPT94, NPT151, NPT582 |
| Xlogp | 1.6 |
| Molecular Formula | C14H15NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YGGASQPEKIGCKJ-DUXPYHPUSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -3.467 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.348 |
| Compound Name | 4-(3-(1,3-Benzodioxol-5-yl)-1-oxo-2-propenyl)morpholine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 261.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 261.1 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 261.269 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5036016105263155 |
| Inchi | InChI=1S/C14H15NO4/c16-14(15-5-7-17-8-6-15)4-2-11-1-3-12-13(9-11)19-10-18-12/h1-4,9H,5-8,10H2/b4-2+ |
| Smiles | C1COCCN1C(=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