Chemical : (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 1-[(4-fluorophenyl)methyl]-5-oxoprolinate
Casrn : 59749-40-5 |
MolName : (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 1-[(4-fluorophenyl)methyl]-5-oxoprolinate |
MolecularFormula : C18H22NO5F |
Smiles : CC1(C)OC(COC([C@H](CC2)N(Cc(cc3)ccc3F)C2=O)=O)CO1 |
InChI : InChI=1S/C18H22FNO5/c1-18(2)24-11-14(25-18)10-23-17(22)15-7-8-16(21)20(15)9-12-3-5-13(19)6-4-12/h3-6,14-15H,7-11H2,1-2H3/t14?,15-/m0/s1 |
InChIK : NESFVXPJDIYJAJ-LOACHALJSA-N |
CanonicalSyTyLFy : 938aee15046664c7 |
TotalMolweight : 351.373 |
Molweight : 351.373 |
MonoisotopicMass : 351.148202 |
CLogP : 1.3108 |
CLogS : -2.727 |
H Acceptors : 6 |
TotalSurfaceArea : 257.14 |
Relative PSA : 0.2319 |
PolarSurfaceArea : 65.07 |
Druglikeness : -6.9718 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.48885 |
Molecular Complexity : 0.77994 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 2 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 13 |
Symmetricatoms : 3 |
Amides : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
2 Click to Load Molecule - (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 1-[(4-fluorophenyl)methyl]-5-oxoprolinate
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