methyl 5-[4-[acetyl(methyl)amino]phenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

C38H44BBrN4O8 — CID 167661246

IUPACmethyl 5-[4-[acetyl(methyl)amino]phenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCC(=O)N(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.COC(=O)c1ccc(-c2ccc(N(C)C(C)=O)cc2)cn1.COC(=O)c1ccc(Br)cn1
InChIInChI=1S/C16H16N2O3.C15H22BNO3.C7H6BrNO2/c1-11(19)18(2)14-7-4-12(5-8-14)13-6-9-15(17-10-13)16(20)21-3;1-11(18)17(6)13-9-7-12(8-10-13)16-19-14(2,3)15(4,5)20-16;1-11-7(10)6-3-2-5(8)4-9-6/h4-10H,1-3H3;7-10H,1-6H3;2-4H,1H3
InChIKeyRZJBATKVHLGSQO-UHFFFAOYSA-N
MW775.51 g/mol
LogP6.12
Rot. Bonds6

About methyl 5-[4-[acetyl(methyl)amino]phenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

methyl 5-[4-[acetyl(methyl)amino]phenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (PubChem CID 167661246) has the molecular formula C38H44BBrN4O8 and a molecular weight of 775.51 g/mol. Its IUPAC name is methyl 5-[4-[acetyl(methyl)amino]phenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Namemethyl 5-[4-[acetyl(methyl)amino]phenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
PubChem CID167661246
Molecular FormulaC38H44BBrN4O8
Molecular Weight775.51 g/mol
Exact Mass774.24
IUPAC Namemethyl 5-[4-[acetyl(methyl)amino]phenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCC(=O)N(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.COC(=O)c1ccc(-c2ccc(N(C)C(C)=O)cc2)cn1.COC(=O)c1ccc(Br)cn1
InChIInChI=1S/C16H16N2O3.C15H22BNO3.C7H6BrNO2/c1-11(19)18(2)14-7-4-12(5-8-14)13-6-9-15(17-10-13)16(20)21-3;1-11(18)17(6)13-9-7-12(8-10-13)16-19-14(2,3)15(4,5)20-16;1-11-7(10)6-3-2-5(8)4-9-6/h4-10H,1-3H3;7-10H,1-6H3;2-4H,1H3
InChIKeyRZJBATKVHLGSQO-UHFFFAOYSA-N
XLogP6.12
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.51
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 5-[4-[acetyl(methyl)amino]phenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide with MolForge

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Related Compounds

Methyl 6-[4-(4-bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-2-carboxylate
CID 101796185
Tert-butyl 4-[(5-bromopyridine-2-carbonyl)-[[4-(4-methoxycarbonylphenyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 59688878
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
2-Bromopyridine;carbon dioxide;5-phenylpentan-1-ol;5-phenylpentyl 6-methylpyridine-2-carboxylate
CID 157115508
3-bromopyridine-2-carboxylic acid;tert-butyl 4-[2-(hydroxymethyl)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 3-bromopyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate
CID 157281641
Ethyl 4-bromopyridine-2-carboxylate;ethyl 4-(4-formylphenyl)pyridine-2-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 157412662
Methyl 4-(4-aminophenyl)-1-methylpyrrole-2-carboxylate;methyl 4-bromo-1-methylpyrrole-2-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 157632432
Bromobenzene;methyl 4-methoxy-5-phenylpyridine-2-carboxylate;methyl 4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
CID 157961186
5-Bromo-2-(1-ethoxyethyl)pyridine;tert-butyl 2-(4-aminophenyl)propanoate;tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate;methane
CID 157965827
tert-butyl (3S)-3-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]pyrrolidine-1-carboxylate;(3S)-3-[2-[5-(4-fluorophenyl)-2-pyridinyl]-2-oxoethyl]pyrrolidine-1-carbonitrile;methyl 5-bromopyridine-2-carboxylate
CID 158677032
tert-butyl 3-bromo-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate;tert-butyl 3-bromo-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate
CID 158958891
5-Bromo-2-(1-ethoxyethyl)pyridine;tert-butyl 2-(4-aminophenyl)propanoate;tert-butyl 2-[4-[[6-(1-ethoxyethyl)-3-pyridinyl]methyl]phenyl]propanoate
CID 159212667

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[acetyl(methyl)amino]phenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The IUPAC name of methyl 5-[4-[acetyl(methyl)amino]phenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (CID 167661246) is methyl 5-[4-[acetyl(methyl)amino]phenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.
What is the SMILES notation for methyl 5-[4-[acetyl(methyl)amino]phenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The canonical SMILES for methyl 5-[4-[acetyl(methyl)amino]phenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is CC(=O)N(C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.COC(=O)c1ccc(-c2ccc(N(C)C(C)=O)cc2)cn1.COC(=O)c1ccc(Br)cn1.
What is the InChIKey of methyl 5-[4-[acetyl(methyl)amino]phenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The InChIKey is RZJBATKVHLGSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3.C15H22BNO3.C7H6BrNO2/c1-11(19)18(2)14-7-4-12(5-8-14)13-6-9-15(17-10-13)16(20)21-3;1-11(18)17(6)13-9-7-12(8-10-13)16-19-14(2,3)15(4,5)20-16;1-11-7(10)6-3-2-5(8)4-9-6/h4-10H,1-3H3;7-10H,1-6H3;2-4H,1H3.
What are the key properties of methyl 5-[4-[acetyl(methyl)amino]phenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
methyl 5-[4-[acetyl(methyl)amino]phenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide has a molecular weight of 775.51 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[acetyl(methyl)amino]phenyl]pyridine-2-carboxylate;methyl 5-bromopyridine-2-carboxylate;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is sourced from PubChem (CID 167661246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).