Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

1000018 22 3 | Cheminformatics

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
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
100-91-4nonenonehighC17H25NO3291.393.3475
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
1000-84-6nonenonehighC4H9NO87.1215-6.3779
100-07-2highhighlowC8H7O2Cl170.595-10.49
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
100007-67-8highnonelowC5H7OClF2156.559-12.702
1000-86-8nonenonenoneC7H1296.1723-10.397
100-56-1highlowlowC6H5ClHg313.149-2.3575
100-06-1nonenonenoneC9H10O2150.176-1.6836
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
1000339-31-0nonenonehighC12H16NCl209.7190.65299
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
1000-44-8highhighlowC7H7Cl126.586-8.5908
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
100-53-8nonehighhighC7H8S124.207-6.3177
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
1000-69-7highnonelowC7H18SSn252.996-9.6969
10-00-4nonenonenoneC28H34O8498.57-4.8409
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
1000-87-9nonenonenoneC7H1296.1723-2.6557
100-76-5nonenonehighC7H13N111.1873.5517
100-86-7nonenonenoneC10H14O150.22-2.4187
10001-51-1nonenonenoneC9H18N2O170.2555.9677
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
100-39-0highhighnoneC7H7Br171.037-7.8241
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
100-17-4nonenonenoneC7H7NO3153.137-7.2945
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100007-55-4nonenonenoneC35H39O19763.676-1.2907
1000-57-3highnonelowC6H16SSn238.969-7.4261
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
100-69-6nonenonenoneC7H7N105.14-4.4598
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100-40-3nonenonehighC8H12108.183-9.1684
1000-82-4lowhighhighC2H6N2O290.08160.41759
100-83-4highnonelowC7H6O2122.123-4.1407
100010-02-4nonenonenoneC14H23NO221.343-6.1109
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
1000-41-5nonenonelowC10H18O154.252-9.05
100-96-9highnonenoneC7H10N2O138.169-1.7412
1000-30-2nonenonehighC9H16O140.225-7.4662
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
100-57-2highlowlowC6H6OHg294.703-2.3891
100031-92-3nonenonehighC10H30OSi4278.691-53.619
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077