1-{4-[rel-(3R,4R)-1-(3-fluoro-4-methylbenzene-1-sulfonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl}-2-methylpropan-1-one
Chemical Structure Depiction of
1-{4-[rel-(3R,4R)-1-(3-fluoro-4-methylbenzene-1-sulfonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl}-2-methylpropan-1-one
1-{4-[rel-(3R,4R)-1-(3-fluoro-4-methylbenzene-1-sulfonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl}-2-methylpropan-1-one
Compound characteristics
| Compound ID: | S995-1091 |
| Compound Name: | 1-{4-[rel-(3R,4R)-1-(3-fluoro-4-methylbenzene-1-sulfonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl}-2-methylpropan-1-one |
| Molecular Weight: | 426.55 |
| Molecular Formula: | C21 H31 F N2 O4 S |
| Smiles: | CC(C)C(N1CCC(CC1)[C@@H]1CN(C[C@H]1CO)S(c1ccc(C)c(c1)F)(=O)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.8734 |
| logD: | 2.8734 |
| logSw: | -3.0914 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 65.946 |
| InChI Key: | BHBZNSZUZSTDTN-HKUYNNGSSA-N |