Chemical : (1,3-Dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl 2',2',3,3-tetramethyl[1,1'-bi(cyclopropane)]-2-carboxylate
Casrn : 88108-86-5 |
MolName : (1,3-Dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl 2',2',3,3-tetramethyl[1,1'-bi(cyclopropane)]-2-carboxylate |
MolecularFormula : C20H27NO4 |
Smiles : CC(C)(C1)C1C1C(C)(C)C1C(OCN(C(C1=C2CCCC1)=O)C2=O)=O |
InChI : InChI=1S/C20H27NO4/c1-19(2)9-13(19)14-15(20(14,3)4)18(24)25-10-21-16(22)11-7-5-6-8-12(11)17(21)23/h13-15H,5-10H2,1-4H3 |
InChIK : WLQIMPYJCOSFHO-UHFFFAOYSA-N |
CanonicalSyTyLFy : bf1b0734329a1f62 |
TotalMolweight : 345.437 |
Molweight : 345.437 |
MonoisotopicMass : 345.194009 |
CLogP : 2.6095 |
CLogS : -3.701 |
H Acceptors : 5 |
TotalSurfaceArea : 245.89 |
Relative PSA : 0.2142 |
PolarSurfaceArea : 63.68 |
Druglikeness : -2.9389 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.52 |
Molecula Flexibility : 0.4938 |
Molecular Complexity : 0.85267 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 3 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Sp3Atoms : 16 |
Symmetricatoms : 7 |
Amides : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
2 Click to Load Molecule - (1,3-Dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)methyl 2',2',3,3-tetramethyl[1,1'-bi(cyclopropane)]-2-carboxylate
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