Chemical : (2R,3R)-2-Fluoro-3-methyl-1-(piperidin-1-yl)pent-4-en-1-one
Casrn : 174649-72-0 |
MolName : (2R,3R)-2-Fluoro-3-methyl-1-(piperidin-1-yl)pent-4-en-1-one |
MolecularFormula : C11H18NOF |
Smiles : C[C@@H]([C@H](C(N1CCCCC1)=O)F)C=C |
InChI : InChI=1S/C11H18FNO/c1-3-9(2)10(12)11(14)13-7-5-4-6-8-13/h3,9-10H,1,4-8H2,2H3/t9-,10-/m1/s1 |
InChIK : UESSHCNYURVSGZ-NXEZZACHSA-N |
CanonicalSyTyLFy : 13022f9a62d50340 |
TotalMolweight : 199.268 |
Molweight : 199.268 |
MonoisotopicMass : 199.137242 |
CLogP : 2.1294 |
CLogS : -2.137 |
H Acceptors : 2 |
TotalSurfaceArea : 165 |
Relative PSA : 0.10055 |
PolarSurfaceArea : 20.31 |
Druglikeness : -7.165 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.64286 |
Molecula Flexibility : 0.54724 |
Molecular Complexity : 0.54381 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
Amides : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |