(2S)-2-methoxy-1-(3-phenylpropanoyl)-2H-pyrrol-5-one
PubChem CID: 102442768
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4063069 |
|---|---|
| Topological Polar Surface Area | 46.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 345.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-methoxy-1-(3-phenylpropanoyl)-2H-pyrrol-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C14H15NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MRNPTAZQENDIGM-AWEZNQCLSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.552 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.469 |
| Compound Name | (2S)-2-methoxy-1-(3-phenylpropanoyl)-2H-pyrrol-5-one |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2097902666666664 |
| Inchi | InChI=1S/C14H15NO3/c1-18-14-10-9-13(17)15(14)12(16)8-7-11-5-3-2-4-6-11/h2-6,9-10,14H,7-8H2,1H3/t14-/m0/s1 |
| Smiles | CO[C@H]1C=CC(=O)N1C(=O)CCC2=CC=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acanthosyris Paulo-Alvinii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aglaia Perviridis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Betula Alnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oocystis Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Phoebe Grandis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Piper Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rubus Pileatus (Plant) Rel Props:Source_db:cmaup_ingredients