Chemical : Ethyl 1-[(tert-butoxycarbonyl)sulfamoyl]piperidine-4-carboxylate
Casrn : 1000018-25-6 |
MolName : Ethyl 1-[(tert-butoxycarbonyl)sulfamoyl]piperidine-4-carboxylate |
MolecularFormula : C13H24N2O6S |
Smiles : CCOC(C(CC1)CCN1S(NC(OC(C)(C)C)=O)(=O)=O)=O |
InChI : InChI=1S/C13H24N2O6S/c1-5-20-11(16)10-6-8-15(9-7-10)22(18,19)14-12(17)21-13(2,3)4/h10H,5-9H2,1-4H3,(H,14,17) |
InChIK : HWLHFRDIBQJGNI-UHFFFAOYSA-N |
CanonicalSyTyLFy : b3fe566a8f84f8de |
TotalMolweight : 336.408 |
Molweight : 336.408 |
MonoisotopicMass : 336.135508 |
CLogP : 1.6138 |
CLogS : -2.359 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 246.59 |
Relative PSA : 0.36364 |
PolarSurfaceArea : 110.39 |
Druglikeness : -32.405 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.63636 |
Molecula Flexibility : 0.67155 |
Molecular Complexity : 0.68031 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 14 |
Symmetricatoms : 5 |
Amides : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
2 Click to Load Molecule - Ethyl 1-[(tert-butoxycarbonyl)sulfamoyl]piperidine-4-carboxylate
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