[(1S,5R,6S)-2-oxo-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl] acetate
PubChem CID: 10957645
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| Topological Polar Surface Area | 76.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 471.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,5R,6S)-2-oxo-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C16H17NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JPFGTGLKWYCHLM-SNPRPXQTSA-N |
| Fcsp3 | 0.4375 |
| Logs | -4.217 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.764 |
| Compound Name | [(1S,5R,6S)-2-oxo-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-5-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 303.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 303.111 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 303.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0807649818181817 |
| Inchi | InChI=1S/C16H17NO5/c1-10(18)21-12-9-17(16(20)15-14(12)22-15)13(19)8-7-11-5-3-2-4-6-11/h2-6,12,14-15H,7-9H2,1H3/t12-,14+,15+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CN(C(=O)[C@@H]2[C@H]1O2)C(=O)CCC3=CC=CC=C3 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Methysticum (Plant) Rel Props:Source_db:cmaup_ingredients