2-piperidin-1-ylethyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
Formula:C19H30NO2Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-piperidin-1-ylethyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate is a drug-like molecule.
| MolName | 2-piperidin-1-ylethyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate |
| MolecularFormula | C19H30NO2Br |
| Smiles | O=C(CC(C[C@@H](C1)C2)(C[C@@H]1C1)CC12Br)OCCN1CCCCC1 |
| InChI | InChI=1S/C19H30BrNO2/c20-19-11-15-8-16(12-19)10-18(9-15,14-19)13-17(22)23-7-6-21-4-2-1-3-5-21/h15-16H,1-14H2/t15-,16+,18?,19? |
| InChIK | BDNLUVYZRWCVLO-CCZBSFLLSA-N |
| TotalMolweight | 384.356 |
| Molweight | 384.356 |
| MonoisotopicMass | 383.14599 |
| CLogP | 4.0176 |
| CLogS | -3.882 |
| H Acceptors | 3 |
| TotalSurfaceArea | 254.64 |
| Relative PSA | 0.10442 |
| PolarSurfaceArea | 29.54 |
| Druglikeness | -4.4713 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | sec./tert. alkyl-bromide/iodide |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 2 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 5 |
| Sp3Atoms | 20 |
| Symmetricatoms | 5 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - 2-piperidin-1-ylethyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate | 2 - 2-piperidin-1-ylethyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
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