[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R,3S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylpentanoate
PubChem CID: 162994417
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| Topological Polar Surface Area | 70.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 375.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R,3S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylpentanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C16H29NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VBLBKKUAYMFOAG-SQCNAZHOSA-N |
| Fcsp3 | 0.9375 |
| Logs | -2.001 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.769 |
| Compound Name | [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R,3S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylpentanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 299.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 299.21 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 299.41 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3305481999999995 |
| Inchi | InChI=1S/C16H29NO4/c1-4-11(2)16(20,12(3)18)15(19)21-10-13-7-9-17-8-5-6-14(13)17/h11-14,18,20H,4-10H2,1-3H3/t11-,12+,13+,14-,16+/m0/s1 |
| Smiles | CC[C@H](C)[C@@]([C@@H](C)O)(C(=O)OC[C@H]1CCN2[C@H]1CCC2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heliotropium Curassavicum (Plant) Rel Props:Source_db:cmaup_ingredients