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

C79H110BBr2N9O18 — CID 161337537

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

2-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[3-(methoxymethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate (PubChem CID 161337537) has the molecular formula C79H110BBr2N9O18 and a molecular weight of 1644.41 g/mol. Its IUPAC name is 2-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[3-(methoxymethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[3-(methoxymethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate
• PubChem CID: 161337537
• Molecular Formula: C79H110BBr2N9O18
• Molecular Weight: 1644.41 g/mol
• Exact Mass: 1641.64
• IUPAC Name: 2-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[3-(methoxymethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CCC(c2ncccc2CO)CC1.COC(=O)c1cccnc1Br.COC(=O)c1cccnc1C1CCN(C(=O)OC(C)(C)C)CC1.COCc1cccnc1C1=CCN(C(=O)OC(C)(C)C)CC1.O=C(O)c1cccnc1Br
• InChI: InChI=1S/C17H24N2O4.C17H24N2O3.C16H28BNO4.C16H24N2O3.C7H6BrNO2.C6H4BrNO2/c1-17(2,3)23-16(21)19-10-7-12(8-11-19)14-13(15(20)22-4)6-5-9-18-14;1-17(2,3)22-16(20)19-10-7-13(8-11-19)15-14(12-21-4)6-5-9-18-15;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)14-13(11-19)5-4-8-17-14;1-11-7(10)5-3-2-4-9-6(5)8;7-5-4(6(9)10)2-1-3-8-5/h5-6,9,12H,7-8,10-11H2,1-4H3;5-7,9H,8,10-12H2,1-4H3;8H,9-11H2,1-7H3;4-5,8,12,19H,6-7,9-11H2,1-3H3;2-4H,1H3;1-3H,(H,9,10)
• InChIKey: VMFRZKKLBCXXGC-UHFFFAOYSA-N
• XLogP: 15.28
• TPSA: 320.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1644.41
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[3-(methoxymethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate?

The IUPAC name of 2-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[3-(methoxymethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate (CID 161337537) is 2-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[3-(methoxymethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate.

What is the SMILES notation for 2-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[3-(methoxymethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate?

The canonical SMILES for 2-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[3-(methoxymethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CCC(c2ncccc2CO)CC1.COC(=O)c1cccnc1Br.COC(=O)c1cccnc1C1CCN(C(=O)OC(C)(C)C)CC1.COCc1cccnc1C1=CCN(C(=O)OC(C)(C)C)CC1.O=C(O)c1cccnc1Br.

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

The InChIKey is VMFRZKKLBCXXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4.C17H24N2O3.C16H28BNO4.C16H24N2O3.C7H6BrNO2.C6H4BrNO2/c1-17(2,3)23-16(21)19-10-7-12(8-11-19)14-13(15(20)22-4)6-5-9-18-14;1-17(2,3)22-16(20)19-10-7-13(8-11-19)15-14(12-21-4)6-5-9-18-15;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)14-13(11-19)5-4-8-17-14;1-11-7(10)5-3-2-4-9-6(5)8;7-5-4(6(9)10)2-1-3-8-5/h5-6,9,12H,7-8,10-11H2,1-4H3;5-7,9H,8,10-12H2,1-4H3;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 2-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[3-(methoxymethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate?

2-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[3-(methoxymethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate has a molecular weight of 1644.41 g/mol, XLogP of 15.28, 10 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromopyridine-3-carboxylic acid;tert-butyl 4-[3-(hydroxymethyl)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[3-(methoxymethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 2-bromopyridine-3-carboxylate;methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate is sourced from PubChem (CID 161337537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).