3-bromopyridine-2-carboxylic acid;tert-butyl 4-[2-(hydroxymethyl)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 3-bromopyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate

C79H108BBr2N9O19 — CID 157281641

IUPAC3-bromopyridine-2-carboxylic acid;tert-butyl 4-[2-(hydroxymethyl)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 3-bromopyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CCC(c2cccnc2CO)CC1.COC(=O)c1ncccc1Br.COC(=O)c1ncccc1C1=CCN(C(=O)OC(C)(C)C)CC1.COC(=O)c1ncccc1C1CCN(C(=O)OC(C)(C)C)CC1.O=C(O)c1ncccc1Br
InChIInChI=1S/C17H24N2O4.C17H22N2O4.C16H28BNO4.C16H24N2O3.C7H6BrNO2.C6H4BrNO2/c2*1-17(2,3)23-16(21)19-10-7-12(8-11-19)13-6-5-9-18-14(13)15(20)22-4;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-16(2,3)21-15(20)18-9-6-12(7-10-18)13-5-4-8-17-14(13)11-19;1-11-7(10)6-5(8)3-2-4-9-6;7-4-2-1-3-8-5(4)6(9)10/h5-6,9,12H,7-8,10-11H2,1-4H3;5-7,9H,8,10-11H2,1-4H3;8H,9-11H2,1-7H3;4-5,8,12,19H,6-7,9-11H2,1-3H3;2-4H,1H3;1-3H,(H,9,10)
InChIKeyAZSSEBYYWXWPNV-UHFFFAOYSA-N
MW1658.40 g/mol
LogP14.92
Rot. Bonds9

About 3-bromopyridine-2-carboxylic acid;tert-butyl 4-[2-(hydroxymethyl)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 3-bromopyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate

3-bromopyridine-2-carboxylic acid;tert-butyl 4-[2-(hydroxymethyl)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 3-bromopyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate (PubChem CID 157281641) has the molecular formula C79H108BBr2N9O19 and a molecular weight of 1658.40 g/mol. Its IUPAC name is 3-bromopyridine-2-carboxylic acid;tert-butyl 4-[2-(hydroxymethyl)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 3-bromopyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Name3-bromopyridine-2-carboxylic acid;tert-butyl 4-[2-(hydroxymethyl)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 3-bromopyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate
PubChem CID157281641
Molecular FormulaC79H108BBr2N9O19
Molecular Weight1658.40 g/mol
Exact Mass1655.62
IUPAC Name3-bromopyridine-2-carboxylic acid;tert-butyl 4-[2-(hydroxymethyl)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 3-bromopyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CCC(c2cccnc2CO)CC1.COC(=O)c1ncccc1Br.COC(=O)c1ncccc1C1=CCN(C(=O)OC(C)(C)C)CC1.COC(=O)c1ncccc1C1CCN(C(=O)OC(C)(C)C)CC1.O=C(O)c1ncccc1Br
InChIInChI=1S/C17H24N2O4.C17H22N2O4.C16H28BNO4.C16H24N2O3.C7H6BrNO2.C6H4BrNO2/c2*1-17(2,3)23-16(21)19-10-7-12(8-11-19)13-6-5-9-18-14(13)15(20)22-4;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-16(2,3)21-15(20)18-9-6-12(7-10-18)13-5-4-8-17-14(13)11-19;1-11-7(10)6-5(8)3-2-4-9-6;7-4-2-1-3-8-5(4)6(9)10/h5-6,9,12H,7-8,10-11H2,1-4H3;5-7,9H,8,10-11H2,1-4H3;8H,9-11H2,1-7H3;4-5,8,12,19H,6-7,9-11H2,1-3H3;2-4H,1H3;1-3H,(H,9,10)
InChIKeyAZSSEBYYWXWPNV-UHFFFAOYSA-N
XLogP14.92
TPSA337.50 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds9
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001658.40
LogP ≤ 514.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-bromopyridine-2-carboxylic acid;tert-butyl 4-[2-(hydroxymethyl)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 3-bromopyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromopyridine-2-carboxylic acid;tert-butyl 4-[2-(hydroxymethyl)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 3-bromopyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate?
The IUPAC name of 3-bromopyridine-2-carboxylic acid;tert-butyl 4-[2-(hydroxymethyl)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 3-bromopyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate (CID 157281641) is 3-bromopyridine-2-carboxylic acid;tert-butyl 4-[2-(hydroxymethyl)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 3-bromopyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate.
What is the SMILES notation for 3-bromopyridine-2-carboxylic acid;tert-butyl 4-[2-(hydroxymethyl)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 3-bromopyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate?
The canonical SMILES for 3-bromopyridine-2-carboxylic acid;tert-butyl 4-[2-(hydroxymethyl)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 3-bromopyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CCC(c2cccnc2CO)CC1.COC(=O)c1ncccc1Br.COC(=O)c1ncccc1C1=CCN(C(=O)OC(C)(C)C)CC1.COC(=O)c1ncccc1C1CCN(C(=O)OC(C)(C)C)CC1.O=C(O)c1ncccc1Br.
What is the InChIKey of 3-bromopyridine-2-carboxylic acid;tert-butyl 4-[2-(hydroxymethyl)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 3-bromopyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate?
The InChIKey is AZSSEBYYWXWPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4.C17H22N2O4.C16H28BNO4.C16H24N2O3.C7H6BrNO2.C6H4BrNO2/c2*1-17(2,3)23-16(21)19-10-7-12(8-11-19)13-6-5-9-18-14(13)15(20)22-4;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-16(2,3)21-15(20)18-9-6-12(7-10-18)13-5-4-8-17-14(13)11-19;1-11-7(10)6-5(8)3-2-4-9-6;7-4-2-1-3-8-5(4)6(9)10/h5-6,9,12H,7-8,10-11H2,1-4H3;5-7,9H,8,10-11H2,1-4H3;8H,9-11H2,1-7H3;4-5,8,12,19H,6-7,9-11H2,1-3H3;2-4H,1H3;1-3H,(H,9,10).
What are the key properties of 3-bromopyridine-2-carboxylic acid;tert-butyl 4-[2-(hydroxymethyl)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 3-bromopyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate?
3-bromopyridine-2-carboxylic acid;tert-butyl 4-[2-(hydroxymethyl)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 3-bromopyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate has a molecular weight of 1658.40 g/mol, XLogP of 14.92, 9 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopyridine-2-carboxylic acid;tert-butyl 4-[2-(hydroxymethyl)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 3-bromopyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 157281641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).