(5-ethoxycarbonyl-6-methoxy-3-pyridinyl)boronic acid

C9H12BNO5 — CID 170902896

IUPAC(5-ethoxycarbonyl-6-methoxy-3-pyridinyl)boronic acid
SMILESCCOC(=O)c1cc(B(O)O)cnc1OC
InChIInChI=1S/C9H12BNO5/c1-3-16-9(12)7-4-6(10(13)14)5-11-8(7)15-2/h4-5,13-14H,3H2,1-2H3
InChIKeyKFZWVIQULRJRJL-UHFFFAOYSA-N
MW225.01 g/mol
LogP-1.05
Rot. Bonds4

About (5-ethoxycarbonyl-6-methoxy-3-pyridinyl)boronic acid

(5-ethoxycarbonyl-6-methoxy-3-pyridinyl)boronic acid (PubChem CID 170902896) has the molecular formula C9H12BNO5 and a molecular weight of 225.01 g/mol. Its IUPAC name is (5-ethoxycarbonyl-6-methoxy-3-pyridinyl)boronic acid.

Molecular Properties

Compound Name(5-ethoxycarbonyl-6-methoxy-3-pyridinyl)boronic acid
PubChem CID170902896
Molecular FormulaC9H12BNO5
Molecular Weight225.01 g/mol
Exact Mass225.08
IUPAC Name(5-ethoxycarbonyl-6-methoxy-3-pyridinyl)boronic acid
SMILESCCOC(=O)c1cc(B(O)O)cnc1OC
InChIInChI=1S/C9H12BNO5/c1-3-16-9(12)7-4-6(10(13)14)5-11-8(7)15-2/h4-5,13-14H,3H2,1-2H3
InChIKeyKFZWVIQULRJRJL-UHFFFAOYSA-N
XLogP-1.05
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.01
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methoxy-5-pyridin-4-ylpyridine-3-carboxylate
CID 46317910
(2-ethoxycarbonylpyrimidin-5-yl)boronic acid
CID 75201258
(6-ethoxycarbonyl-8-ethyl-5-oxo-1,8-naphthyridin-3-yl)boronic acid
CID 140944007
(4-ethoxycarbonyl-3-methylphenyl)boronic acid
CID 131676857
methyl 2-methoxy-5-methylpyridine-3-carboxylate
CID 22678367
ethyl 4-chloro-6-methoxy-5-nitropyridine-3-carboxylate
CID 59225794
ethyl 5-(difluoromethyl)-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxylate
CID 133098576
ethyl 4-methoxy-5-methylpyridine-3-carboxylate
CID 133096766
ethyl 6-(difluoromethyl)-4-methoxypyridine-3-carboxylate
CID 134682660
ethyl 3-bromo-2-methoxypyridine-4-carboxylate
CID 46311482
[6-ethoxycarbonyl-8-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-5-oxo-1,8-naphthyridin-3-yl]boronic acid
CID 140943955
ethyl 5-bromo-2-(1,3-dimethoxypropan-2-yloxy)pyridine-3-carboxylate
CID 59353668

Frequently Asked Questions

What is the IUPAC name of (5-ethoxycarbonyl-6-methoxy-3-pyridinyl)boronic acid?
The IUPAC name of (5-ethoxycarbonyl-6-methoxy-3-pyridinyl)boronic acid (CID 170902896) is (5-ethoxycarbonyl-6-methoxy-3-pyridinyl)boronic acid.
What is the SMILES notation for (5-ethoxycarbonyl-6-methoxy-3-pyridinyl)boronic acid?
The canonical SMILES for (5-ethoxycarbonyl-6-methoxy-3-pyridinyl)boronic acid is CCOC(=O)c1cc(B(O)O)cnc1OC.
What is the InChIKey of (5-ethoxycarbonyl-6-methoxy-3-pyridinyl)boronic acid?
The InChIKey is KFZWVIQULRJRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BNO5/c1-3-16-9(12)7-4-6(10(13)14)5-11-8(7)15-2/h4-5,13-14H,3H2,1-2H3.
What are the key properties of (5-ethoxycarbonyl-6-methoxy-3-pyridinyl)boronic acid?
(5-ethoxycarbonyl-6-methoxy-3-pyridinyl)boronic acid has a molecular weight of 225.01 g/mol, XLogP of -1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxycarbonyl-6-methoxy-3-pyridinyl)boronic acid is sourced from PubChem (CID 170902896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).