aniline;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[6-(phenylcarbamoylamino)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;methyl 6-bromopyridine-2-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]pyridine-2-carboxylate;1-phenyl-3-[6-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-pyridinyl]urea;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(trifluoromethanesulfinate)

C141H211B3BrClF9N21O30S3-2 — CID 159467033

About aniline;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[6-(phenylcarbamoylamino)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;methyl 6-bromopyridine-2-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]pyridine-2-carboxylate;1-phenyl-3-[6-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-pyridinyl]urea;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(trifluoromethanesulfinate)

aniline;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[6-(phenylcarbamoylamino)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;methyl 6-bromopyridine-2-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]pyridine-2-carboxylate;1-phenyl-3-[6-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-pyridinyl]urea;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(trifluoromethanesulfinate) (PubChem CID 159467033) has the molecular formula C141H211B3BrClF9N21O30S3-2 and a molecular weight of 3095.33 g/mol. Its IUPAC name is aniline;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[6-(phenylcarbamoylamino)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;methyl 6-bromopyridine-2-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]pyridine-2-carboxylate;1-phenyl-3-[6-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-pyridinyl]urea;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(trifluoromethanesulfinate).

Molecular Properties

• Compound Name: aniline;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[6-(phenylcarbamoylamino)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;methyl 6-bromopyridine-2-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]pyridine-2-carboxylate;1-phenyl-3-[6-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-pyridinyl]urea;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(trifluoromethanesulfinate)
• PubChem CID: 159467033
• Molecular Formula: C141H211B3BrClF9N21O30S3-2
• Molecular Weight: 3095.33 g/mol
• Exact Mass: 3092.38
• IUPAC Name: aniline;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[6-(phenylcarbamoylamino)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;methyl 6-bromopyridine-2-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]pyridine-2-carboxylate;1-phenyl-3-[6-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-pyridinyl]urea;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(trifluoromethanesulfinate)
• SMILES: C.C.C.C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CCC=C(OS(=O)(=O)C(F)(F)F)C1.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCCC(c2cccc(NC(=O)Nc3ccccc3)n2)C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)c1cccc(Br)n1.COC(=O)c1cccc(C2=CCCN(C(=O)OC(C)(C)C)C2)n1.Clc1ncnc2[nH]ccc12.Nc1ccccc1.O=C(Nc1ccccc1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F
• InChI: InChI=1S/C23H23N7O.C22H28N4O3.C17H22N2O4.C16H28BNO4.C12H24B2O4.C11H16F3NO5S.C10H17NO3.C7H6BrNO2.C6H4ClN3.C6H7N.2CHF3O2S.9CH4/c31-23(27-17-7-2-1-3-8-17)29-20-10-4-9-19(28-20)16-6-5-13-30(14-16)22-18-11-12-24-21(18)25-15-26-22;1-22(2,3)29-21(28)26-14-8-9-16(15-26)18-12-7-13-19(24-18)25-20(27)23-17-10-5-4-6-11-17;1-17(2,3)23-16(21)19-10-6-7-12(11-19)13-8-5-9-14(18-13)15(20)22-4;1-14(2,3)20-13(19)18-10-8-9-12(11-18)17-21-15(4,5)16(6,7)22-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-10(2,3)19-9(16)15-6-4-5-8(7-15)20-21(17,18)11(12,13)14;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;1-11-7(10)5-3-2-4-6(8)9-5;7-5-4-1-2-8-6(4)10-3-9-5;7-6-4-2-1-3-5-6;2*2-1(3,4)7(5)6;;;;;;;;;/h1-4,7-12,15-16H,5-6,13-14H2,(H,24,25,26)(H2,27,28,29,31);4-7,10-13,16H,8-9,14-15H2,1-3H3,(H2,23,24,25,27);5,7-9H,6,10-11H2,1-4H3;9H,8,10-11H2,1-7H3;1-8H3;5H,4,6-7H2,1-3H3;4-7H2,1-3H3;2-4H,1H3;1-3H,(H,8,9,10);1-5H,7H2;2*(H,5,6);9*1H4/p-2
• InChIKey: IDARPYVSJTXFMU-UHFFFAOYSA-L
• XLogP: 32.52
• TPSA: 642.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 14
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3095.33
LogP ≤ 5	32.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of aniline;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[6-(phenylcarbamoylamino)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;methyl 6-bromopyridine-2-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]pyridine-2-carboxylate;1-phenyl-3-[6-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-pyridinyl]urea;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(trifluoromethanesulfinate)?

The IUPAC name of aniline;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[6-(phenylcarbamoylamino)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;methyl 6-bromopyridine-2-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]pyridine-2-carboxylate;1-phenyl-3-[6-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-pyridinyl]urea;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(trifluoromethanesulfinate) (CID 159467033) is aniline;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[6-(phenylcarbamoylamino)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;methyl 6-bromopyridine-2-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]pyridine-2-carboxylate;1-phenyl-3-[6-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-pyridinyl]urea;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(trifluoromethanesulfinate).

What is the SMILES notation for aniline;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[6-(phenylcarbamoylamino)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;methyl 6-bromopyridine-2-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]pyridine-2-carboxylate;1-phenyl-3-[6-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-pyridinyl]urea;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(trifluoromethanesulfinate)?

The canonical SMILES for aniline;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[6-(phenylcarbamoylamino)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;methyl 6-bromopyridine-2-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]pyridine-2-carboxylate;1-phenyl-3-[6-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-pyridinyl]urea;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(trifluoromethanesulfinate) is C.C.C.C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CCC=C(OS(=O)(=O)C(F)(F)F)C1.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCCC(c2cccc(NC(=O)Nc3ccccc3)n2)C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)c1cccc(Br)n1.COC(=O)c1cccc(C2=CCCN(C(=O)OC(C)(C)C)C2)n1.Clc1ncnc2[nH]ccc12.Nc1ccccc1.O=C(Nc1ccccc1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1.O=S([O-])C(F)(F)F.O=S([O-])C(F)(F)F.

What is the InChIKey of aniline;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[6-(phenylcarbamoylamino)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;methyl 6-bromopyridine-2-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]pyridine-2-carboxylate;1-phenyl-3-[6-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-pyridinyl]urea;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(trifluoromethanesulfinate)?

The InChIKey is IDARPYVSJTXFMU-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H23N7O.C22H28N4O3.C17H22N2O4.C16H28BNO4.C12H24B2O4.C11H16F3NO5S.C10H17NO3.C7H6BrNO2.C6H4ClN3.C6H7N.2CHF3O2S.9CH4/c31-23(27-17-7-2-1-3-8-17)29-20-10-4-9-19(28-20)16-6-5-13-30(14-16)22-18-11-12-24-21(18)25-15-26-22;1-22(2,3)29-21(28)26-14-8-9-16(15-26)18-12-7-13-19(24-18)25-20(27)23-17-10-5-4-6-11-17;1-17(2,3)23-16(21)19-10-6-7-12(11-19)13-8-5-9-14(18-13)15(20)22-4;1-14(2,3)20-13(19)18-10-8-9-12(11-18)17-21-15(4,5)16(6,7)22-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-10(2,3)19-9(16)15-6-4-5-8(7-15)20-21(17,18)11(12,13)14;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;1-11-7(10)5-3-2-4-6(8)9-5;7-5-4-1-2-8-6(4)10-3-9-5;7-6-4-2-1-3-5-6;2*2-1(3,4)7(5)6;;;;;;;;;/h1-4,7-12,15-16H,5-6,13-14H2,(H,24,25,26)(H2,27,28,29,31);4-7,10-13,16H,8-9,14-15H2,1-3H3,(H2,23,24,25,27);5,7-9H,6,10-11H2,1-4H3;9H,8,10-11H2,1-7H3;1-8H3;5H,4,6-7H2,1-3H3;4-7H2,1-3H3;2-4H,1H3;1-3H,(H,8,9,10);1-5H,7H2;2*(H,5,6);9*1H4/p-2.

What are the key properties of aniline;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[6-(phenylcarbamoylamino)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;methyl 6-bromopyridine-2-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]pyridine-2-carboxylate;1-phenyl-3-[6-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-pyridinyl]urea;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(trifluoromethanesulfinate)?

aniline;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[6-(phenylcarbamoylamino)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;methyl 6-bromopyridine-2-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]pyridine-2-carboxylate;1-phenyl-3-[6-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-pyridinyl]urea;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(trifluoromethanesulfinate) has a molecular weight of 3095.33 g/mol, XLogP of 32.52, 14 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for aniline;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[6-(phenylcarbamoylamino)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;methane;methyl 6-bromopyridine-2-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]pyridine-2-carboxylate;1-phenyl-3-[6-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-pyridinyl]urea;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;bis(trifluoromethanesulfinate) is sourced from PubChem (CID 159467033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).