Chemical : (1-Hydroxy-2,3-dihydro-1H-pyrrolizin-7-yl)methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
Casrn : 23107-11-1 |
MolName : (1-Hydroxy-2,3-dihydro-1H-pyrrolizin-7-yl)methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate |
MolecularFormula : C16H25NO5 |
Smiles : CC(C)C(C(C)OC)(C(OCc1c([C@H](CC2)O)n2cc1)=O)O |
InChI : InChI=1S/C16H25NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,7,10-11,13,18,20H,6,8-9H2,1-4H3/t11?,13-,16?/m0/s1 |
InChIK : KYSOVPPHGLNVRV-ULKWEWGCSA-N |
CanonicalSyTyLFy : 60f9ba99d9de6960 |
TotalMolweight : 311.376 |
Molweight : 311.376 |
MonoisotopicMass : 311.173274 |
CLogP : 1.2898 |
CLogS : -0.806 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 237.64 |
Relative PSA : 0.27819 |
PolarSurfaceArea : 80.92 |
Druglikeness : 3.5179 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.54532 |
Molecular Complexity : 0.79438 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 3 |
Rotatable Bond : 7 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 15 |
Symmetricatoms : 1 |
Aromatic Nitrogens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
2 Click to Load Molecule - (1-Hydroxy-2,3-dihydro-1H-pyrrolizin-7-yl)methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
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