1000018 22 3 | Cheminformatics

tert-Butyl 4-[5-bromo-3-(methoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate

Formula:C16H22N3O4Br CAS:1000018-22-3

PropertyValue
Casrn1000018-22-3
MolNametert-Butyl 4-[5-bromo-3-(methoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate
MolecularFormulaC16H22N3O4Br
SmilesCC(C)(C)OC(N(CC1)CCN1c(c(C(OC)=O)c1)ncc1Br)=O
InChIInChI=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
InChIKYOCDALHJYLXODI-UHFFFAOYSA-N
CanonicalSyTyLFy4e6a90adaaa74643
TotalMolweight400.272
Molweight400.272
MonoisotopicMass399.079368
CLogP2.8328
CLogS-3.31
H Acceptors7
TotalSurfaceArea267.74
Relative PSA0.2396
PolarSurfaceArea71.97
Druglikeness-33.051
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.54167
Molecula Flexibility0.52113
Molecular Complexity0.77373
Fragments1
Non HAtoms24
NonCHAtoms8
Electronegative Atoms8
Rotatable Bond5
Rings Closures2
Small Rings2
Aromatic Rings1
Aromatic Atoms6
Sp3Atoms11
Symmetricatoms4
Amides1
Aromatic Nitrogens1
StereoCon
CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100005-12-7nonenonelowC11H10NCl191.662.2675
100-39-0highhighnoneC7H7Br171.037-7.8241
100-26-5nonenonenoneC7H5NO4167.12-1.5746
10001-30-6nonenonenoneC17H14O4282.294-0.8408
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100-93-6highhighhighC19H18N2O2S338.43-12.848
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100-63-0highhighnoneC6H8N2108.144-4.3224
1000018-39-2highhighlowC13H20N2O2S268.381.9315
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
100-22-1highhighnoneC10H16N2164.2510.40939
100-89-0nonenonelowC18H36O6B2370.1-16.157
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
100-07-2highhighlowC8H7O2Cl170.595-10.49
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
100-70-9nonenonenoneC6H4N2104.112-6.0498
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
10001-51-1nonenonenoneC9H18N2O170.2555.9677
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
100007-54-3nonenonenoneC28H30O13574.533-1.9839
100020-83-5nonenonelowC7H11O3B153.972-20.814
10000-42-7highhighlowC20H18N4O3362.388-5.7793
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
1000-44-8highhighlowC7H7Cl126.586-8.5908
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
100-50-5nonenonehighC7H10O110.155-9.6048
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
100-20-9highnonelowC8H4O2Cl2203.024-10.706
100009-92-5nonenonenoneC20H23NO4341.4064.6216
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
100-52-7highhighhighC7H6O106.124-4.225
100009-88-9nonenonenoneC18H45N7359.604-4.1108
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
100004-54-4nonehighnoneC4H8Te183.708-3.9699
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
1000-91-5nonenonehighC5H14OSi118.251-35.679
100010-21-7nonenonenoneC14H21NO219.327-4.2999
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
100009-23-2nonenonehighC17H22226.362-9.7346
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
1000303-67-2nonenonenoneC6H8N2O124.1432.717
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
017257-81-7nonenonenoneC6H10O2114.1430.9106
1000-78-8highlownoneC11H24N2184.326-10.254
100009-99-2lowhighnoneC21H25NO4355.4332.9337
100-23-2nonehighnoneC8H10N2O2166.179-5.0759