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

C11H20BNO2 — CID 159604957

IUPAC[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid
SMILESCB(O)C1=CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C11H20BNO2/c1-11(2,3)10(14)13-7-5-9(6-8-13)12(4)15/h5,15H,6-8H2,1-4H3
InChIKeyPXCUHIIDHXBIFP-UHFFFAOYSA-N
MW209.10 g/mol
LogP1.34
Rot. Bonds1

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

[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid (PubChem CID 159604957) has the molecular formula C11H20BNO2 and a molecular weight of 209.10 g/mol. Its IUPAC name is [1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid.

Molecular Properties

Compound Name[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid
PubChem CID159604957
Molecular FormulaC11H20BNO2
Molecular Weight209.10 g/mol
Exact Mass209.16
IUPAC Name[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid
SMILESCB(O)C1=CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C11H20BNO2/c1-11(2,3)10(14)13-7-5-9(6-8-13)12(4)15/h5,15H,6-8H2,1-4H3
InChIKeyPXCUHIIDHXBIFP-UHFFFAOYSA-N
XLogP1.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.10
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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]-methylborinic acid?
The IUPAC name of [1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid (CID 159604957) is [1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid.
What is the SMILES notation for [1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid?
The canonical SMILES for [1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid is CB(O)C1=CCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of [1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid?
The InChIKey is PXCUHIIDHXBIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BNO2/c1-11(2,3)10(14)13-7-5-9(6-8-13)12(4)15/h5,15H,6-8H2,1-4H3.
What are the key properties of [1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid?
[1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid has a molecular weight of 209.10 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid is sourced from PubChem (CID 159604957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).