Chemical : (1R,2R)-2-(Methoxycarbonyl)cyclopropane-1-carboxylate
Casrn : 88335-97-1 |
MolName : (1R,2R)-2-(Methoxycarbonyl)cyclopropane-1-carboxylate |
MolecularFormula : C6H7O4 |
Smiles : COC([C@H](C1)[C@@H]1C([O-])=O)=O |
InChI : InChI=1S/C6H8O4/c1-10-6(9)4-2-3(4)5(7)8/h3-4H,2H2,1H3,(H,7,8)/p-1/t3-,4+/m0/s1 |
InChIK : IRRAJLZEAOBJIV-IUYQGCFVSA-M |
CanonicalSyTyLFy : f74d5af50d9d39c1 |
TotalMolweight : 143.118 |
Molweight : 143.118 |
MonoisotopicMass : 143.034435 |
CLogP : -2.6361 |
CLogS : -0.738 |
H Acceptors : 4 |
TotalSurfaceArea : 104.05 |
Relative PSA : 0.484 |
PolarSurfaceArea : 66.43 |
Druglikeness : -1.1795 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.7 |
Molecula Flexibility : 0.44745 |
Molecular Complexity : 0.68024 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 6 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |