tert-butyl 4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 6-bromo-5-fluoropyridine-2-carboxylate

C84H122Br3FN18O17 — CID 161007707

IUPACtert-butyl 4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 6-bromo-5-fluoropyridine-2-carboxylate
SMILESC=Cc1nc(C(=O)NC)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCc1nc(C(=O)NC)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Br)n1.COC(=O)c1ccc(F)c(Br)n1.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Br)n1
InChIInChI=1S/C18H28N4O3.C18H26N4O3.C16H23BrN4O3.C16H22BrN3O4.C9H18N2O2.C7H5BrFNO2/c2*1-6-13-15(8-7-14(20-13)16(23)19-5)21-9-11-22(12-10-21)17(24)25-18(2,3)4;1-16(2,3)24-15(23)21-9-7-20(8-10-21)12-6-5-11(14(22)18-4)19-13(12)17;1-16(2,3)24-15(22)20-9-7-19(8-10-20)12-6-5-11(14(21)23-4)18-13(12)17;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-12-7(11)5-3-2-4(9)6(8)10-5/h7-8H,6,9-12H2,1-5H3,(H,19,23);6-8H,1,9-12H2,2-5H3,(H,19,23);5-6H,7-10H2,1-4H3,(H,18,22);5-6H,7-10H2,1-4H3;10H,4-7H2,1-3H3;2-3H,1H3
InChIKeyTWSJXJREHARZSQ-UHFFFAOYSA-N
MW1914.72 g/mol
LogP11.75
Rot. Bonds11

About tert-butyl 4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 6-bromo-5-fluoropyridine-2-carboxylate

tert-butyl 4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 6-bromo-5-fluoropyridine-2-carboxylate (PubChem CID 161007707) has the molecular formula C84H122Br3FN18O17 and a molecular weight of 1914.72 g/mol. Its IUPAC name is tert-butyl 4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 6-bromo-5-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 6-bromo-5-fluoropyridine-2-carboxylate
PubChem CID161007707
Molecular FormulaC84H122Br3FN18O17
Molecular Weight1914.72 g/mol
Exact Mass1910.68
IUPAC Nametert-butyl 4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 6-bromo-5-fluoropyridine-2-carboxylate
SMILESC=Cc1nc(C(=O)NC)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCc1nc(C(=O)NC)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Br)n1.COC(=O)c1ccc(F)c(Br)n1.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Br)n1
InChIInChI=1S/C18H28N4O3.C18H26N4O3.C16H23BrN4O3.C16H22BrN3O4.C9H18N2O2.C7H5BrFNO2/c2*1-6-13-15(8-7-14(20-13)16(23)19-5)21-9-11-22(12-10-21)17(24)25-18(2,3)4;1-16(2,3)24-15(23)21-9-7-20(8-10-21)12-6-5-11(14(22)18-4)19-13(12)17;1-16(2,3)24-15(22)20-9-7-19(8-10-20)12-6-5-11(14(21)23-4)18-13(12)17;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-12-7(11)5-3-2-4(9)6(8)10-5/h7-8H,6,9-12H2,1-5H3,(H,19,23);6-8H,1,9-12H2,2-5H3,(H,19,23);5-6H,7-10H2,1-4H3,(H,18,22);5-6H,7-10H2,1-4H3;10H,4-7H2,1-3H3;2-3H,1H3
InChIKeyTWSJXJREHARZSQ-UHFFFAOYSA-N
XLogP11.75
TPSA377.04 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds11
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001914.72
LogP ≤ 511.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 6-bromo-5-fluoropyridine-2-carboxylate with MolForge

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Related Compounds

sodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide
CID 158722630
3-(bromomethyl)-7-ethyl-5H-quinolin-6-one;tert-butyl 4-[6-(ethylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;N-ethyl-5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;N-ethyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 157725322
Tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methyl 5-bromopyridine-2-carboxylate
CID 157887244
4-aminocyclohexane-1,3-dione;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;N-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydrochloride
CID 158037620
tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methane;methyl 5-bromopyridine-2-carboxylate;hydrochloride
CID 158145270
tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate
CID 158250187
3-aminopiperidine-2,6-dione;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;N-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydrochloride
CID 158271643
1-(5-bromo-6-methyl-2-pyridinyl)propan-1-one;tert-butyl 4-(2-methyl-6-propanoyl-3-pyridinyl)piperazine-1-carboxylate;2-ethyl-6-[[4-(2-methyl-6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-4H-quinolin-3-one;methyl 5-bromo-6-methylpyridine-2-carboxylate;1-(6-methyl-5-piperazin-1-yl-2-pyridinyl)propan-1-one
CID 158305874
acetic acid;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride
CID 158558071
Tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-fluoropyridine-2-carboxylate
CID 158770539
tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate
CID 159152329
methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate
CID 159243269

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 6-bromo-5-fluoropyridine-2-carboxylate?
The IUPAC name of tert-butyl 4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 6-bromo-5-fluoropyridine-2-carboxylate (CID 161007707) is tert-butyl 4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 6-bromo-5-fluoropyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 6-bromo-5-fluoropyridine-2-carboxylate?
The canonical SMILES for tert-butyl 4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 6-bromo-5-fluoropyridine-2-carboxylate is C=Cc1nc(C(=O)NC)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCc1nc(C(=O)NC)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.CNC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Br)n1.COC(=O)c1ccc(F)c(Br)n1.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Br)n1.
What is the InChIKey of tert-butyl 4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 6-bromo-5-fluoropyridine-2-carboxylate?
The InChIKey is TWSJXJREHARZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3.C18H26N4O3.C16H23BrN4O3.C16H22BrN3O4.C9H18N2O2.C7H5BrFNO2/c2*1-6-13-15(8-7-14(20-13)16(23)19-5)21-9-11-22(12-10-21)17(24)25-18(2,3)4;1-16(2,3)24-15(23)21-9-7-20(8-10-21)12-6-5-11(14(22)18-4)19-13(12)17;1-16(2,3)24-15(22)20-9-7-19(8-10-20)12-6-5-11(14(21)23-4)18-13(12)17;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-12-7(11)5-3-2-4(9)6(8)10-5/h7-8H,6,9-12H2,1-5H3,(H,19,23);6-8H,1,9-12H2,2-5H3,(H,19,23);5-6H,7-10H2,1-4H3,(H,18,22);5-6H,7-10H2,1-4H3;10H,4-7H2,1-3H3;2-3H,1H3.
What are the key properties of tert-butyl 4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 6-bromo-5-fluoropyridine-2-carboxylate?
tert-butyl 4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 6-bromo-5-fluoropyridine-2-carboxylate has a molecular weight of 1914.72 g/mol, XLogP of 11.75, 11 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[2-bromo-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethenyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 6-bromo-5-fluoropyridine-2-carboxylate is sourced from PubChem (CID 161007707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).