1-[(2E)-7-(3,4-methylenedioxyphenyl)-2-heptenoyl]pyrrolidine
PubChem CID: 10638035
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| Compound Synonyms | CHEBI:70094, 1-[(2E)-7-(3,4-methylenedioxyphenyl)-2-heptenoyl]pyrrolidine, CHEMBL3338702, Q27138433, (E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhept-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhept-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C18H23NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AXDKDWWPOMVARR-XBXARRHUSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.648 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.21 |
| Compound Name | 1-[(2E)-7-(3,4-methylenedioxyphenyl)-2-heptenoyl]pyrrolidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 301.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.168 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 301.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.056611381818181 |
| Inchi | InChI=1S/C18H23NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h4,8-10,13H,1-3,5-7,11-12,14H2/b8-4+ |
| Smiles | C1CCN(C1)C(=O)/C=C/CCCCC2=CC3=C(C=C2)OCO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Boehmeriaefolium (Plant) Rel Props:Source_db:npass_chem_all