Chemical : (1R,3S)-3-(Dimethylcarbamoyl)cyclohexyl acetate
Casrn : 61471-30-5 |
MolName : (1R,3S)-3-(Dimethylcarbamoyl)cyclohexyl acetate |
MolecularFormula : C11H19NO3 |
Smiles : CC(O[C@H](CCC1)C[C@H]1C(N(C)C)=O)=O |
InChI : InChI=1S/C11H19NO3/c1-8(13)15-10-6-4-5-9(7-10)11(14)12(2)3/h9-10H,4-7H2,1-3H3/t9-,10+/m0/s1 |
InChIK : YBDCBAKGNQACFS-VHSXEESVSA-N |
CanonicalSyTyLFy : 407e30cfc7747478 |
TotalMolweight : 213.276 |
Molweight : 213.276 |
MonoisotopicMass : 213.136494 |
CLogP : 0.8977 |
CLogS : -1.426 |
H Acceptors : 4 |
TotalSurfaceArea : 172.62 |
Relative PSA : 0.22958 |
PolarSurfaceArea : 46.61 |
Druglikeness : 0.91191 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.35234 |
Molecular Complexity : 0.63799 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 10 |
Symmetricatoms : 1 |
Amides : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |