[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]boronic acid

C10H18BNO3 — CID 140686603

IUPAC[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]boronic acid
SMILESCC(C)(C)C(=O)N1CC=C(B(O)O)CC1
InChIInChI=1S/C10H18BNO3/c1-10(2,3)9(13)12-6-4-8(5-7-12)11(14)15/h4,14-15H,5-7H2,1-3H3
InChIKeyQZEKRIHWPSXQES-UHFFFAOYSA-N
MW211.07 g/mol
LogP0.20
Rot. Bonds1

About [1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]boronic acid

[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]boronic acid (PubChem CID 140686603) has the molecular formula C10H18BNO3 and a molecular weight of 211.07 g/mol. Its IUPAC name is [1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]boronic acid.

Molecular Properties

Compound Name[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]boronic acid
PubChem CID140686603
Molecular FormulaC10H18BNO3
Molecular Weight211.07 g/mol
Exact Mass211.14
IUPAC Name[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]boronic acid
SMILESCC(C)(C)C(=O)N1CC=C(B(O)O)CC1
InChIInChI=1S/C10H18BNO3/c1-10(2,3)9(13)12-6-4-8(5-7-12)11(14)15/h4,14-15H,5-7H2,1-3H3
InChIKeyQZEKRIHWPSXQES-UHFFFAOYSA-N
XLogP0.20
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.07
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]boronic acid?
The IUPAC name of [1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]boronic acid (CID 140686603) is [1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]boronic acid.
What is the SMILES notation for [1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]boronic acid?
The canonical SMILES for [1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]boronic acid is CC(C)(C)C(=O)N1CC=C(B(O)O)CC1.
What is the InChIKey of [1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]boronic acid?
The InChIKey is QZEKRIHWPSXQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BNO3/c1-10(2,3)9(13)12-6-4-8(5-7-12)11(14)15/h4,14-15H,5-7H2,1-3H3.
What are the key properties of [1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]boronic acid?
[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]boronic acid has a molecular weight of 211.07 g/mol, XLogP of 0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]boronic acid is sourced from PubChem (CID 140686603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).