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 |
---|---|---|---|---|---|---|
100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
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