(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-6-oxo-3-pyridinyl)borinic acid

C12H20BNO4 — CID 56844464

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-6-oxo-3-pyridinyl)borinic acid
SMILESCn1cc(B(O)OC(C)(C)C(C)(C)O)ccc1=O
InChIInChI=1S/C12H20BNO4/c1-11(2,16)12(3,4)18-13(17)9-6-7-10(15)14(5)8-9/h6-8,16-17H,1-5H3
InChIKeyZNGOALIVOAYYQN-UHFFFAOYSA-N
MW253.11 g/mol
LogP-0.36
Rot. Bonds4

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-6-oxo-3-pyridinyl)borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-6-oxo-3-pyridinyl)borinic acid (PubChem CID 56844464) has the molecular formula C12H20BNO4 and a molecular weight of 253.11 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-6-oxo-3-pyridinyl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-6-oxo-3-pyridinyl)borinic acid
PubChem CID56844464
Molecular FormulaC12H20BNO4
Molecular Weight253.11 g/mol
Exact Mass253.15
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-6-oxo-3-pyridinyl)borinic acid
SMILESCn1cc(B(O)OC(C)(C)C(C)(C)O)ccc1=O
InChIInChI=1S/C12H20BNO4/c1-11(2,16)12(3,4)18-13(17)9-6-7-10(15)14(5)8-9/h6-8,16-17H,1-5H3
InChIKeyZNGOALIVOAYYQN-UHFFFAOYSA-N
XLogP-0.36
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.11
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2(1H)-one
CID 45480194
1-Ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydropyridin-2-one
CID 66706599
1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)pyridin-2(1H)-one
CID 45786530
1-(Methyl-d3)-pyridin-2-one-4-boronic acid pinacol ester
CID 45786531
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-oxo-1H-pyridin-4-yl)borinic acid
CID 56844348
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-oxo-1H-pyridin-3-yl)borinic acid
CID 56844361
1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2(1H)-one
CID 72218959
CID 89830211
CID 89830211
1-(2-Hydroxy-2-methylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2(1h)-pyridinone
CID 89922052
(3-Hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-2-oxo-4-pyridinyl)borinic acid
CID 89971556
CID 91277714
CID 91277714
Ethane;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 144306525

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-6-oxo-3-pyridinyl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-6-oxo-3-pyridinyl)borinic acid (CID 56844464) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-6-oxo-3-pyridinyl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-6-oxo-3-pyridinyl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-6-oxo-3-pyridinyl)borinic acid is Cn1cc(B(O)OC(C)(C)C(C)(C)O)ccc1=O.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-6-oxo-3-pyridinyl)borinic acid?
The InChIKey is ZNGOALIVOAYYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BNO4/c1-11(2,16)12(3,4)18-13(17)9-6-7-10(15)14(5)8-9/h6-8,16-17H,1-5H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-6-oxo-3-pyridinyl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-6-oxo-3-pyridinyl)borinic acid has a molecular weight of 253.11 g/mol, XLogP of -0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-6-oxo-3-pyridinyl)borinic acid is sourced from PubChem (CID 56844464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).