[5-methoxycarbonyl-6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]boronic acid;methyl 5-bromo-2-(1-methylpyrrolidin-3-yl)oxypyridine-3-carboxylate

C24H32BBrN4O8 — CID 161143102

IUPAC[5-methoxycarbonyl-6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]boronic acid;methyl 5-bromo-2-(1-methylpyrrolidin-3-yl)oxypyridine-3-carboxylate
SMILESCOC(=O)c1cc(B(O)O)cnc1OC1CCN(C)C1.COC(=O)c1cc(Br)cnc1OC1CCN(C)C1
InChIInChI=1S/C12H17BN2O5.C12H15BrN2O3/c1-15-4-3-9(7-15)20-11-10(12(16)19-2)5-8(6-14-11)13(17)18;1-15-4-3-9(7-15)18-11-10(12(16)17-2)5-8(13)6-14-11/h5-6,9,17-18H,3-4,7H2,1-2H3;5-6,9H,3-4,7H2,1-2H3
InChIKeyUNRYJJXYCLORBA-UHFFFAOYSA-N
MW595.26 g/mol
LogP0.34
Rot. Bonds7

About [5-methoxycarbonyl-6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]boronic acid;methyl 5-bromo-2-(1-methylpyrrolidin-3-yl)oxypyridine-3-carboxylate

[5-methoxycarbonyl-6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]boronic acid;methyl 5-bromo-2-(1-methylpyrrolidin-3-yl)oxypyridine-3-carboxylate (PubChem CID 161143102) has the molecular formula C24H32BBrN4O8 and a molecular weight of 595.26 g/mol. Its IUPAC name is [5-methoxycarbonyl-6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]boronic acid;methyl 5-bromo-2-(1-methylpyrrolidin-3-yl)oxypyridine-3-carboxylate.

Molecular Properties

Compound Name[5-methoxycarbonyl-6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]boronic acid;methyl 5-bromo-2-(1-methylpyrrolidin-3-yl)oxypyridine-3-carboxylate
PubChem CID161143102
Molecular FormulaC24H32BBrN4O8
Molecular Weight595.26 g/mol
Exact Mass594.15
IUPAC Name[5-methoxycarbonyl-6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]boronic acid;methyl 5-bromo-2-(1-methylpyrrolidin-3-yl)oxypyridine-3-carboxylate
SMILESCOC(=O)c1cc(B(O)O)cnc1OC1CCN(C)C1.COC(=O)c1cc(Br)cnc1OC1CCN(C)C1
InChIInChI=1S/C12H17BN2O5.C12H15BrN2O3/c1-15-4-3-9(7-15)20-11-10(12(16)19-2)5-8(6-14-11)13(17)18;1-15-4-3-9(7-15)18-11-10(12(16)17-2)5-8(13)6-14-11/h5-6,9,17-18H,3-4,7H2,1-2H3;5-6,9H,3-4,7H2,1-2H3
InChIKeyUNRYJJXYCLORBA-UHFFFAOYSA-N
XLogP0.34
TPSA143.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.26
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-methoxycarbonyl-6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]boronic acid;methyl 5-bromo-2-(1-methylpyrrolidin-3-yl)oxypyridine-3-carboxylate?
The IUPAC name of [5-methoxycarbonyl-6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]boronic acid;methyl 5-bromo-2-(1-methylpyrrolidin-3-yl)oxypyridine-3-carboxylate (CID 161143102) is [5-methoxycarbonyl-6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]boronic acid;methyl 5-bromo-2-(1-methylpyrrolidin-3-yl)oxypyridine-3-carboxylate.
What is the SMILES notation for [5-methoxycarbonyl-6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]boronic acid;methyl 5-bromo-2-(1-methylpyrrolidin-3-yl)oxypyridine-3-carboxylate?
The canonical SMILES for [5-methoxycarbonyl-6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]boronic acid;methyl 5-bromo-2-(1-methylpyrrolidin-3-yl)oxypyridine-3-carboxylate is COC(=O)c1cc(B(O)O)cnc1OC1CCN(C)C1.COC(=O)c1cc(Br)cnc1OC1CCN(C)C1.
What is the InChIKey of [5-methoxycarbonyl-6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]boronic acid;methyl 5-bromo-2-(1-methylpyrrolidin-3-yl)oxypyridine-3-carboxylate?
The InChIKey is UNRYJJXYCLORBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BN2O5.C12H15BrN2O3/c1-15-4-3-9(7-15)20-11-10(12(16)19-2)5-8(6-14-11)13(17)18;1-15-4-3-9(7-15)18-11-10(12(16)17-2)5-8(13)6-14-11/h5-6,9,17-18H,3-4,7H2,1-2H3;5-6,9H,3-4,7H2,1-2H3.
What are the key properties of [5-methoxycarbonyl-6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]boronic acid;methyl 5-bromo-2-(1-methylpyrrolidin-3-yl)oxypyridine-3-carboxylate?
[5-methoxycarbonyl-6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]boronic acid;methyl 5-bromo-2-(1-methylpyrrolidin-3-yl)oxypyridine-3-carboxylate has a molecular weight of 595.26 g/mol, XLogP of 0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxycarbonyl-6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]boronic acid;methyl 5-bromo-2-(1-methylpyrrolidin-3-yl)oxypyridine-3-carboxylate is sourced from PubChem (CID 161143102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).