[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
PubChem CID: 6326108
Connections displayed (default: 10).
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| Topological Polar Surface Area | 70.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C15H25NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DRVWTOSBCBKXOR-MONRWBKMSA-N |
| Fcsp3 | 0.8 |
| Logs | -1.506 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.079 |
| Compound Name | [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 283.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 283.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 283.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5410815999999992 |
| Inchi | InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11?,13-,15-/m0/s1 |
| Smiles | CC(C)[C@](C(C)O)(C(=O)OCC1=CCN2[C@H]1CCC2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynoglossum Zeylanicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Derris Malaccensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Heliotropium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients