2-bromo-3-methylpyridine;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid

C34H40BBrN2O6 — CID 157272981

IUPAC2-bromo-3-methylpyridine;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)c1cccc(B(O)O)c1.Cc1cccnc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1Br
InChIInChI=1S/C17H19NO2.C11H15BO4.C6H6BrN/c1-12-7-6-10-18-15(12)13-8-5-9-14(11-13)16(19)20-17(2,3)4;1-11(2,3)16-10(13)8-5-4-6-9(7-8)12(14)15;1-5-3-2-4-8-6(5)7/h5-11H,1-4H3;4-7,14-15H,1-3H3;2-4H,1H3
InChIKeyAYTGTKNRIPATBL-UHFFFAOYSA-N
MW663.42 g/mol
LogP6.49
Rot. Bonds4

About 2-bromo-3-methylpyridine;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid

2-bromo-3-methylpyridine;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid (PubChem CID 157272981) has the molecular formula C34H40BBrN2O6 and a molecular weight of 663.42 g/mol. Its IUPAC name is 2-bromo-3-methylpyridine;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid.

Molecular Properties

Compound Name2-bromo-3-methylpyridine;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
PubChem CID157272981
Molecular FormulaC34H40BBrN2O6
Molecular Weight663.42 g/mol
Exact Mass662.22
IUPAC Name2-bromo-3-methylpyridine;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)c1cccc(B(O)O)c1.Cc1cccnc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1Br
InChIInChI=1S/C17H19NO2.C11H15BO4.C6H6BrN/c1-12-7-6-10-18-15(12)13-8-5-9-14(11-13)16(19)20-17(2,3)4;1-11(2,3)16-10(13)8-5-4-6-9(7-8)12(14)15;1-5-3-2-4-8-6(5)7/h5-11H,1-4H3;4-7,14-15H,1-3H3;2-4H,1H3
InChIKeyAYTGTKNRIPATBL-UHFFFAOYSA-N
XLogP6.49
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.42
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Methyl-3,5-di(2-pyridyl)benzoate
CID 50905009
tert-Butyl 3-(3-methylpyridin-2-yl)benzoate
CID 57516851
Methyl 4-bromo-1-(3-fluoro-4-pyridinyl)isoquinoline-7-carboxylate
CID 67961338
Methyl 3-(3-fluoropyridin-2-yl)-5-(5-methylpyridin-2-yl)benzoate
CID 68498810
Butyl 2,6-difluoro-3,5-dipyridin-2-ylbenzoate
CID 89922441
Methyl 2-bromopyridine-4-carboxylate;methyl 2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 162105592
CID 167556401
CID 167556401
2-Bromo-5-fluoropyridine;3-(5-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(5-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
CID 167600332
Methyl 2-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylate
CID 11546784
Methyl 4-bromo-3-pyridin-2-ylbenzoate
CID 101421201
Methyl 3-(pyridin-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 101549389
Methyl 4-(4-methoxycarbonyl-2-pyridin-2-ylphenyl)-3-pyridin-2-ylbenzoate
CID 102443545

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methylpyridine;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?
The IUPAC name of 2-bromo-3-methylpyridine;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid (CID 157272981) is 2-bromo-3-methylpyridine;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid.
What is the SMILES notation for 2-bromo-3-methylpyridine;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?
The canonical SMILES for 2-bromo-3-methylpyridine;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid is CC(C)(C)OC(=O)c1cccc(B(O)O)c1.Cc1cccnc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1Br.
What is the InChIKey of 2-bromo-3-methylpyridine;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?
The InChIKey is AYTGTKNRIPATBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2.C11H15BO4.C6H6BrN/c1-12-7-6-10-18-15(12)13-8-5-9-14(11-13)16(19)20-17(2,3)4;1-11(2,3)16-10(13)8-5-4-6-9(7-8)12(14)15;1-5-3-2-4-8-6(5)7/h5-11H,1-4H3;4-7,14-15H,1-3H3;2-4H,1H3.
What are the key properties of 2-bromo-3-methylpyridine;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?
2-bromo-3-methylpyridine;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid has a molecular weight of 663.42 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methylpyridine;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid is sourced from PubChem (CID 157272981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).