Chemical : tert-Butyl 4-[5-bromo-3-(methoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate
Casrn : 1000018-22-3 |
MolName : tert-Butyl 4-[5-bromo-3-(methoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate |
MolecularFormula : C16H22N3O4Br |
Smiles : CC(C)(C)OC(N(CC1)CCN1c(c(C(OC)=O)c1)ncc1Br)=O |
InChI : InChI=1S/C16H22BrN3O4/c1-16(2,3)24-15(22)20-7-5-19(6-8-20)13-12(14(21)23-4)9-11(17)10-18-13/h9-10H,5-8H2,1-4H3 |
InChIK : YOCDALHJYLXODI-UHFFFAOYSA-N |
CanonicalSyTyLFy : 4e6a90adaaa74643 |
TotalMolweight : 400.272 |
Molweight : 400.272 |
MonoisotopicMass : 399.079368 |
CLogP : 2.8328 |
CLogS : -3.31 |
H Acceptors : 7 |
TotalSurfaceArea : 267.74 |
Relative PSA : 0.2396 |
PolarSurfaceArea : 71.97 |
Druglikeness : -33.051 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54167 |
Molecula Flexibility : 0.52113 |
Molecular Complexity : 0.77373 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 11 |
Symmetricatoms : 4 |
Amides : 1 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
2 Click to Load Molecule - tert-Butyl 4-[5-bromo-3-(methoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate
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