2-bromo-3-methylpyridine;tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid

C68H79BBrN5O11 — CID 157372151

IUPAC2-bromo-3-methylpyridine;tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate;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.Cc1ccc(N)nc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1ccc[n+]([O-])c1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1Br
InChIInChI=1S/C17H20N2O2.C17H19NO3.C17H19NO2.C11H15BO4.C6H6BrN/c1-11-8-9-14(18)19-15(11)12-6-5-7-13(10-12)16(20)21-17(2,3)4;1-12-7-6-10-18(20)15(12)13-8-5-9-14(11-13)16(19)21-17(2,3)4;1-12-7-6-10-18-15(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/h5-10H,1-4H3,(H2,18,19);5-11H,1-4H3;5-11H,1-4H3;4-7,14-15H,1-3H3;2-4H,1H3
InChIKeyBJWUQBVZGHMKJQ-UHFFFAOYSA-N
MW1233.12 g/mol
LogP13.33
Rot. Bonds8

About 2-bromo-3-methylpyridine;tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid

2-bromo-3-methylpyridine;tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid (PubChem CID 157372151) has the molecular formula C68H79BBrN5O11 and a molecular weight of 1233.12 g/mol. Its IUPAC name is 2-bromo-3-methylpyridine;tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate;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-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
PubChem CID157372151
Molecular FormulaC68H79BBrN5O11
Molecular Weight1233.12 g/mol
Exact Mass1231.51
IUPAC Name2-bromo-3-methylpyridine;tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate;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.Cc1ccc(N)nc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1ccc[n+]([O-])c1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1Br
InChIInChI=1S/C17H20N2O2.C17H19NO3.C17H19NO2.C11H15BO4.C6H6BrN/c1-11-8-9-14(18)19-15(11)12-6-5-7-13(10-12)16(20)21-17(2,3)4;1-12-7-6-10-18(20)15(12)13-8-5-9-14(11-13)16(19)21-17(2,3)4;1-12-7-6-10-18-15(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/h5-10H,1-4H3,(H2,18,19);5-11H,1-4H3;5-11H,1-4H3;4-7,14-15H,1-3H3;2-4H,1H3
InChIKeyBJWUQBVZGHMKJQ-UHFFFAOYSA-N
XLogP13.33
TPSA237.29 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.12
LogP ≤ 513.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-bromo-3-methylpyridine;tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

Methyl 6-bromopyridine-3-carboxylate;methyl 6-[(4-methylphenyl)methyl]pyridine-3-carboxylate;5-methylpyridin-2-amine
CID 53865467
2-Bromo-3-methylpyridine;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
CID 157272981
Tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate
CID 157702909
Tert-butyl 2-aminoquinoline-6-carboxylate;tert-butyl 1-oxidoquinolin-1-ium-6-carboxylate;carbanide;deuteride
CID 157792565
Tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-(1-hydroxy-3-methylpyridin-1-ium-2-yl)benzoate
CID 157813689
CID 158136599
CID 158136599
CID 158273288
CID 158273288
CID 158300295
CID 158300295
CID 158683125
CID 158683125
Magnesium;ethane;1-fluoro-3-methanidylbenzene;6-[(3-fluorophenyl)methyl]pyridine-3-carbaldehyde;[6-[(3-fluorophenyl)methyl]-3-pyridinyl]methanol;methyl 6-bromopyridine-3-carboxylate;methyl 6-[(3-fluorophenyl)methyl]pyridine-3-carboxylate;5-methylpyridin-2-amine;chloride
CID 158884193
CID 159767549
CID 159767549
CID 159942614
CID 159942614

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methylpyridine;tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate;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-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid (CID 157372151) is 2-bromo-3-methylpyridine;tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate;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-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate;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-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate;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.Cc1ccc(N)nc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1ccc[n+]([O-])c1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1-c1cccc(C(=O)OC(C)(C)C)c1.Cc1cccnc1Br.
What is the InChIKey of 2-bromo-3-methylpyridine;tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?
The InChIKey is BJWUQBVZGHMKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2.C17H19NO3.C17H19NO2.C11H15BO4.C6H6BrN/c1-11-8-9-14(18)19-15(11)12-6-5-7-13(10-12)16(20)21-17(2,3)4;1-12-7-6-10-18(20)15(12)13-8-5-9-14(11-13)16(19)21-17(2,3)4;1-12-7-6-10-18-15(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/h5-10H,1-4H3,(H2,18,19);5-11H,1-4H3;5-11H,1-4H3;4-7,14-15H,1-3H3;2-4H,1H3.
What are the key properties of 2-bromo-3-methylpyridine;tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?
2-bromo-3-methylpyridine;tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid has a molecular weight of 1233.12 g/mol, XLogP of 13.33, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methylpyridine;tert-butyl 3-(6-amino-3-methyl-2-pyridinyl)benzoate;tert-butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid is sourced from PubChem (CID 157372151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).