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

C58H84BBrN6O15 — CID 158911778

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

tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol;methyl 6-bromopyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate (PubChem CID 158911778) has the molecular formula C58H84BBrN6O15 and a molecular weight of 1196.05 g/mol. Its IUPAC name is tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol;methyl 6-bromopyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol;methyl 6-bromopyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate
• PubChem CID: 158911778
• Molecular Formula: C58H84BBrN6O15
• Molecular Weight: 1196.05 g/mol
• Exact Mass: 1194.53
• IUPAC Name: tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol;methyl 6-bromopyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate;methyl 6-[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.CO.COC(=O)c1ccc(Br)nc1.COC(=O)c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)nc1.COC(=O)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)nc1
• InChI: InChI=1S/C17H24N2O4.C17H22N2O4.C16H28BNO4.C7H6BrNO2.CH4O/c2*1-17(2,3)23-16(21)19-9-7-12(8-10-19)14-6-5-13(11-18-14)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;1-11-7(10)5-2-3-6(8)9-4-5;1-2/h5-6,11-12H,7-10H2,1-4H3;5-7,11H,8-10H2,1-4H3;8H,9-11H2,1-7H3;2-4H,1H3;2H,1H3
• InChIKey: JGSXEJSSJOVXNU-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 244.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.05
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol;methyl 6-bromopyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate (CID 158911778) is tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol;methyl 6-bromopyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate.

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

The canonical SMILES for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol;methyl 6-bromopyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate;methyl 6-[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.CO.COC(=O)c1ccc(Br)nc1.COC(=O)c1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)nc1.COC(=O)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)nc1.

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

The InChIKey is JGSXEJSSJOVXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4.C17H22N2O4.C16H28BNO4.C7H6BrNO2.CH4O/c2*1-17(2,3)23-16(21)19-9-7-12(8-10-19)14-6-5-13(11-18-14)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;1-11-7(10)5-2-3-6(8)9-4-5;1-2/h5-6,11-12H,7-10H2,1-4H3;5-7,11H,8-10H2,1-4H3;8H,9-11H2,1-7H3;2-4H,1H3;2H,1H3.

What are the key properties of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol;methyl 6-bromopyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate?

tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol;methyl 6-bromopyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate has a molecular weight of 1196.05 g/mol, XLogP of 10.30, 6 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol;methyl 6-bromopyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-3-carboxylate is sourced from PubChem (CID 158911778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).