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

C79H108BBr2N9O19 — CID 157450361

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

3-bromopyridine-4-carboxylic acid;tert-butyl 4-[4-(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-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-4-carboxylate (PubChem CID 157450361) has the molecular formula C79H108BBr2N9O19 and a molecular weight of 1658.40 g/mol. Its IUPAC name is 3-bromopyridine-4-carboxylic acid;tert-butyl 4-[4-(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-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: 3-bromopyridine-4-carboxylic acid;tert-butyl 4-[4-(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-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-4-carboxylate
• PubChem CID: 157450361
• Molecular Formula: C79H108BBr2N9O19
• Molecular Weight: 1658.40 g/mol
• Exact Mass: 1655.62
• IUPAC Name: 3-bromopyridine-4-carboxylic acid;tert-butyl 4-[4-(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-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CCC(c2cnccc2CO)CC1.COC(=O)c1ccncc1Br.COC(=O)c1ccncc1C1=CCN(C(=O)OC(C)(C)C)CC1.COC(=O)c1ccncc1C1CCN(C(=O)OC(C)(C)C)CC1.O=C(O)c1ccncc1Br
• InChI: InChI=1S/C17H24N2O4.C17H22N2O4.C16H28BNO4.C16H24N2O3.C7H6BrNO2.C6H4BrNO2/c2*1-17(2,3)23-16(21)19-9-6-12(7-10-19)14-11-18-8-5-13(14)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)18-8-5-12(6-9-18)14-10-17-7-4-13(14)11-19;1-11-7(10)5-2-3-9-4-6(5)8;7-5-3-8-2-1-4(5)6(9)10/h5,8,11-12H,6-7,9-10H2,1-4H3;5-6,8,11H,7,9-10H2,1-4H3;8H,9-11H2,1-7H3;4,7,10,12,19H,5-6,8-9,11H2,1-3H3;2-4H,1H3;1-3H,(H,9,10)
• InChIKey: BSSNXRMWODGCKM-UHFFFAOYSA-N
• XLogP: 14.92
• TPSA: 337.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1658.40
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromopyridine-4-carboxylic acid;tert-butyl 4-[4-(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-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-4-carboxylate?

The IUPAC name of 3-bromopyridine-4-carboxylic acid;tert-butyl 4-[4-(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-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-4-carboxylate (CID 157450361) is 3-bromopyridine-4-carboxylic acid;tert-butyl 4-[4-(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-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-4-carboxylate.

What is the SMILES notation for 3-bromopyridine-4-carboxylic acid;tert-butyl 4-[4-(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-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-4-carboxylate?

The canonical SMILES for 3-bromopyridine-4-carboxylic acid;tert-butyl 4-[4-(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-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-4-carboxylate is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CCC(c2cnccc2CO)CC1.COC(=O)c1ccncc1Br.COC(=O)c1ccncc1C1=CCN(C(=O)OC(C)(C)C)CC1.COC(=O)c1ccncc1C1CCN(C(=O)OC(C)(C)C)CC1.O=C(O)c1ccncc1Br.

What is the InChIKey of 3-bromopyridine-4-carboxylic acid;tert-butyl 4-[4-(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-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-4-carboxylate?

The InChIKey is BSSNXRMWODGCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4.C17H22N2O4.C16H28BNO4.C16H24N2O3.C7H6BrNO2.C6H4BrNO2/c2*1-17(2,3)23-16(21)19-9-6-12(7-10-19)14-11-18-8-5-13(14)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)18-8-5-12(6-9-18)14-10-17-7-4-13(14)11-19;1-11-7(10)5-2-3-9-4-6(5)8;7-5-3-8-2-1-4(5)6(9)10/h5,8,11-12H,6-7,9-10H2,1-4H3;5-6,8,11H,7,9-10H2,1-4H3;8H,9-11H2,1-7H3;4,7,10,12,19H,5-6,8-9,11H2,1-3H3;2-4H,1H3;1-3H,(H,9,10).

What are the key properties of 3-bromopyridine-4-carboxylic acid;tert-butyl 4-[4-(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-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-4-carboxylate?

3-bromopyridine-4-carboxylic acid;tert-butyl 4-[4-(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-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-4-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-4-carboxylic acid;tert-butyl 4-[4-(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-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-4-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-4-carboxylate is sourced from PubChem (CID 157450361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).