Chemical : (1S,2R)-2-[(Benzyloxy)carbonyl]cyclopentane-1-carboxylate
Casrn : 648433-16-3 |
MolName : (1S,2R)-2-[(Benzyloxy)carbonyl]cyclopentane-1-carboxylate |
MolecularFormula : C14H15O4 |
Smiles : [O-]C([C@@H](CCC1)[C@@H]1C(OCc1ccccc1)=O)=O |
InChI : InChI=1S/C14H16O4/c15-13(16)11-7-4-8-12(11)14(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,16)/p-1/t11-,12+/m0/s1 |
InChIK : UGXGXOIZHUXYBO-NWDGAFQWSA-M |
CanonicalSyTyLFy : 698fe677b422c5b4 |
TotalMolweight : 247.269 |
Molweight : 247.269 |
MonoisotopicMass : 247.097035 |
CLogP : -0.534 |
CLogS : -2.601 |
H Acceptors : 4 |
TotalSurfaceArea : 192.83 |
Relative PSA : 0.26116 |
PolarSurfaceArea : 66.43 |
Druglikeness : -2.1134 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61111 |
Molecula Flexibility : 0.55248 |
Molecular Complexity : 0.6621 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |