tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromopyridine-2-carboxylate;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid

C41H48BBrN2O10 — CID 160806971

IUPACtert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromopyridine-2-carboxylate;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccccc1-c1ccnc(C(=O)O)c1.CC(C)(C)OC(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1.COC(=O)c1cc(Br)ccn1
InChIInChI=1S/C17H25BO4.C17H17NO4.C7H6BrNO2/c1-15(2,3)20-14(19)12-10-8-9-11-13(12)18-21-16(4,5)17(6,7)22-18;1-17(2,3)22-16(21)13-7-5-4-6-12(13)11-8-9-18-14(10-11)15(19)20;1-11-7(10)6-4-5(8)2-3-9-6/h8-11H,1-7H3;4-10H,1-3H3,(H,19,20);2-4H,1H3
InChIKeySDUYFHFYMZFSKY-UHFFFAOYSA-N
MW819.55 g/mol
LogP7.97
Rot. Bonds6

About tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromopyridine-2-carboxylate;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid

tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromopyridine-2-carboxylate;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 160806971) has the molecular formula C41H48BBrN2O10 and a molecular weight of 819.55 g/mol. Its IUPAC name is tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromopyridine-2-carboxylate;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromopyridine-2-carboxylate;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid
PubChem CID160806971
Molecular FormulaC41H48BBrN2O10
Molecular Weight819.55 g/mol
Exact Mass818.26
IUPAC Nametert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromopyridine-2-carboxylate;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccccc1-c1ccnc(C(=O)O)c1.CC(C)(C)OC(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1.COC(=O)c1cc(Br)ccn1
InChIInChI=1S/C17H25BO4.C17H17NO4.C7H6BrNO2/c1-15(2,3)20-14(19)12-10-8-9-11-13(12)18-21-16(4,5)17(6,7)22-18;1-17(2,3)22-16(21)13-7-5-4-6-12(13)11-8-9-18-14(10-11)15(19)20;1-11-7(10)6-4-5(8)2-3-9-6/h8-11H,1-7H3;4-10H,1-3H3,(H,19,20);2-4H,1H3
InChIKeySDUYFHFYMZFSKY-UHFFFAOYSA-N
XLogP7.97
TPSA160.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.55
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate;2-[4-[(6-formyl-3-pyridinyl)methyl]phenyl]propanoic acid;methane;2,2,2-trifluoroacetic acid
CID 159230774
4-Methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 5-bromo-4-methoxypyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid
CID 160761655
Tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate;2-[4-[(6-formyl-3-pyridinyl)methyl]phenyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 161987841
Methyl 6-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-2-carboxylate
CID 101796185
Methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate
CID 58302309
Isopropyl 6-(2-hydroxypropan-2-yl)-3,4'-bipyridine-2'-carboxylate
CID 66848234
3-Ethyl-5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylic acid;ethyl 3-(2-methylphenyl)-5-phenylpyridine-2-carboxylate
CID 68916671
4-(2-t-Butoxycarbonyl-phenyl)-pyridine-2-carboxylic acid
CID 71074584
Methyl 4-methyl-5-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-2-carboxylate
CID 89531283
Tert-butyl 4-methyl-5-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-2-carboxylate
CID 89531288
5-[2-[3-(2-Bromophenyl)-5-[2-(6-carboxy-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylic acid
CID 122487585
dioxido(4,4,4-triphenylbutoxy)borane;bis(1H-inden-1-yl 1-ethoxypyridin-1-ium-2-carboxylate)
CID 139778048

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromopyridine-2-carboxylate;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromopyridine-2-carboxylate;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid (CID 160806971) is tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromopyridine-2-carboxylate;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromopyridine-2-carboxylate;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromopyridine-2-carboxylate;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)c1ccccc1-c1ccnc(C(=O)O)c1.CC(C)(C)OC(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1.COC(=O)c1cc(Br)ccn1.
What is the InChIKey of tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromopyridine-2-carboxylate;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is SDUYFHFYMZFSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BO4.C17H17NO4.C7H6BrNO2/c1-15(2,3)20-14(19)12-10-8-9-11-13(12)18-21-16(4,5)17(6,7)22-18;1-17(2,3)22-16(21)13-7-5-4-6-12(13)11-8-9-18-14(10-11)15(19)20;1-11-7(10)6-4-5(8)2-3-9-6/h8-11H,1-7H3;4-10H,1-3H3,(H,19,20);2-4H,1H3.
What are the key properties of tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromopyridine-2-carboxylate;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid?
tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromopyridine-2-carboxylate;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 819.55 g/mol, XLogP of 7.97, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromopyridine-2-carboxylate;4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 160806971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).