(2-ethoxy-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C13H22BNO4 — CID 67079492

IUPAC(2-ethoxy-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCCOc1cc(B(O)OC(C)(C)C(C)(C)O)ccn1
InChIInChI=1S/C13H22BNO4/c1-6-18-11-9-10(7-8-15-11)14(17)19-13(4,5)12(2,3)16/h7-9,16-17H,6H2,1-5H3
InChIKeyXECWXZVYHRLYET-UHFFFAOYSA-N
MW267.13 g/mol
LogP0.73
Rot. Bonds6

About (2-ethoxy-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

(2-ethoxy-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 67079492) has the molecular formula C13H22BNO4 and a molecular weight of 267.13 g/mol. Its IUPAC name is (2-ethoxy-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name(2-ethoxy-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID67079492
Molecular FormulaC13H22BNO4
Molecular Weight267.13 g/mol
Exact Mass267.16
IUPAC Name(2-ethoxy-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCCOc1cc(B(O)OC(C)(C)C(C)(C)O)ccn1
InChIInChI=1S/C13H22BNO4/c1-6-18-11-9-10(7-8-15-11)14(17)19-13(4,5)12(2,3)16/h7-9,16-17H,6H2,1-5H3
InChIKeyXECWXZVYHRLYET-UHFFFAOYSA-N
XLogP0.73
TPSA71.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 50.73
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

[2-[ethyl(methyl)amino]-4-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 163198737
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-imidazo[1,2-a]pyridin-7-ylborinic acid
CID 91828086
(3,4-dimethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56844749
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3-propan-2-ylphenyl)borinic acid
CID 56844906
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]phenyl]borinic acid
CID 155885675
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-trimethylsilylphenyl)borinic acid
CID 75493074
(2-ethyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 90014189
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-quinolin-3-ylborinic acid
CID 51358262
[3-fluoro-4-(2-methylpropoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 66995283
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]borinic acid
CID 56844351
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzothiazol-6-yl)borinic acid
CID 90175238
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzoxazol-5-yl)borinic acid
CID 56844282

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of (2-ethoxy-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 67079492) is (2-ethoxy-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for (2-ethoxy-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for (2-ethoxy-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CCOc1cc(B(O)OC(C)(C)C(C)(C)O)ccn1.
What is the InChIKey of (2-ethoxy-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is XECWXZVYHRLYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BNO4/c1-6-18-11-9-10(7-8-15-11)14(17)19-13(4,5)12(2,3)16/h7-9,16-17H,6H2,1-5H3.
What are the key properties of (2-ethoxy-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
(2-ethoxy-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 267.13 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 67079492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).