Chemical : (1R,3S)-3-(Ethoxycarbonyl)cyclohexane-1-carboxylate
Casrn : 227783-03-1 |
MolName : (1R,3S)-3-(Ethoxycarbonyl)cyclohexane-1-carboxylate |
MolecularFormula : C10H15O4 |
Smiles : CCOC([C@@H](CCC1)C[C@@H]1C([O-])=O)=O |
InChI : InChI=1S/C10H16O4/c1-2-14-10(13)8-5-3-4-7(6-8)9(11)12/h7-8H,2-6H2,1H3,(H,11,12)/p-1/t7-,8+/m1/s1 |
InChIK : WFXPHQCHMAPWEB-SFYZADRCSA-M |
CanonicalSyTyLFy : e9a9e215c3822dbd |
TotalMolweight : 199.225 |
Molweight : 199.225 |
MonoisotopicMass : 199.097035 |
CLogP : -1.2038 |
CLogS : -1.848 |
H Acceptors : 4 |
TotalSurfaceArea : 159.09 |
Relative PSA : 0.31655 |
PolarSurfaceArea : 66.43 |
Druglikeness : -6.2315 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64286 |
Molecula Flexibility : 0.5714 |
Molecular Complexity : 0.62778 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 10 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |