[(3R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate
Formula:C15H19NO2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[(3R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate is a drug-like molecule.
| MolName | [(3R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate |
| MolecularFormula | C15H19NO2 |
| Smiles | O=C(c1ccccc1)OC[C@@H]1N(CCC2)[C@H]2CC1 |
| InChI | InChI=1S/C15H19NO2/c17-15(12-5-2-1-3-6-12)18-11-14-9-8-13-7-4-10-16(13)14/h1-3,5-6,13-14H,4,7-11H2/t13-,14+/m0/s1 |
| InChIK | JBWAEHZVBKETOE-UONOGXRCSA-N |
| TotalMolweight | 245.321 |
| Molweight | 245.321 |
| MonoisotopicMass | 245.141579 |
| CLogP | 2.5115 |
| CLogS | -2.708 |
| H Acceptors | 3 |
| TotalSurfaceArea | 191.87 |
| Relative PSA | 0.13858 |
| PolarSurfaceArea | 29.54 |
| Druglikeness | 2.6259 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - [(3R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate | 2 - [(3R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate
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