Chemical : (2,3,5,7a-Tetrahydro-1H-pyrrolizin-7-yl)methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
Casrn : 488-00-6 |
MolName : (2,3,5,7a-Tetrahydro-1H-pyrrolizin-7-yl)methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate |
MolecularFormula : C16H27NO4 |
Smiles : CC(C)C(C(C)OC)(C(OCC1=CCN2C1CCC2)=O)O |
InChI : InChI=1S/C16H27NO4/c1-11(2)16(19,12(3)20-4)15(18)21-10-13-7-9-17-8-5-6-14(13)17/h7,11-12,14,19H,5-6,8-10H2,1-4H3 |
InChIK : AORFDVNAPHMKAU-UHFFFAOYSA-N |
CanonicalSyTyLFy : 4978a5a01b40352c |
TotalMolweight : 297.393 |
Molweight : 297.393 |
MonoisotopicMass : 297.194009 |
CLogP : 1.2542 |
CLogS : -1.465 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 231.36 |
Relative PSA : 0.21477 |
PolarSurfaceArea : 59 |
Druglikeness : 3.6789 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52381 |
Molecula Flexibility : 0.54934 |
Molecular Complexity : 0.7569 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 3 |
Rotatable Bond : 7 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 17 |
Symmetricatoms : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
2 Click to Load Molecule - (2,3,5,7a-Tetrahydro-1H-pyrrolizin-7-yl)methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
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