[(3S,4S)-4-acetyloxy-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl] acetate
PubChem CID: 11638279
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3S,4S)-4-acetyloxy-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C17H19NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BLUFKOASZPTGNZ-FHQWLQQXSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -3.223 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.998 |
| Compound Name | [(3S,4S)-4-acetyloxy-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 317.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 317.126 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 317.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.477257678260869 |
| Inchi | InChI=1S/C17H19NO5/c1-12(19)22-15-10-18(11-16(15)23-13(2)20)17(21)9-8-14-6-4-3-5-7-14/h3-9,15-16H,10-11H2,1-2H3/b9-8+/t15-,16-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CN(C[C@@H]1OC(=O)C)C(=O)/C=C/C2=CC=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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