(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrrolo[2,3-b]pyridin-4-yl)borinic acid

C13H19BN2O3 — CID 66927594

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrrolo[2,3-b]pyridin-4-yl)borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccnc2[nH]ccc12
InChIInChI=1S/C13H19BN2O3/c1-12(2,17)13(3,4)19-14(18)10-6-8-16-11-9(10)5-7-15-11/h5-8,17-18H,1-4H3,(H,15,16)
InChIKeyIKVWGHLPRVREGC-UHFFFAOYSA-N
MW262.12 g/mol
LogP0.82
Rot. Bonds4

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrrolo[2,3-b]pyridin-4-yl)borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrrolo[2,3-b]pyridin-4-yl)borinic acid (PubChem CID 66927594) has the molecular formula C13H19BN2O3 and a molecular weight of 262.12 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrrolo[2,3-b]pyridin-4-yl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrrolo[2,3-b]pyridin-4-yl)borinic acid
PubChem CID66927594
Molecular FormulaC13H19BN2O3
Molecular Weight262.12 g/mol
Exact Mass262.15
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrrolo[2,3-b]pyridin-4-yl)borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccnc2[nH]ccc12
InChIInChI=1S/C13H19BN2O3/c1-12(2,17)13(3,4)19-14(18)10-6-8-16-11-9(10)5-7-15-11/h5-8,17-18H,1-4H3,(H,15,16)
InChIKeyIKVWGHLPRVREGC-UHFFFAOYSA-N
XLogP0.82
TPSA78.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.12
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrrolo[2,3-b]pyridin-3-yl)borinic acid
CID 75492715
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrrolo[2,3-b]pyridin-5-yl)borinic acid
CID 52987676
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-quinolin-8-ylborinic acid
CID 51358263
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methoxy-2,3-dimethylphenyl)borinic acid
CID 75492707
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonyl-2-methylfuran-3-yl)borinic acid
CID 154810192
3-[(3-chloro-2-fluoro-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol
CID 90671042
(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-amino-2-methylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56844968
4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzoic acid
CID 69192349
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methoxypyrimidin-5-yl)borinic acid
CID 56844435
N-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
CID 20784555
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(trifluoromethoxy)phenyl]borinic acid
CID 71307428

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrrolo[2,3-b]pyridin-4-yl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrrolo[2,3-b]pyridin-4-yl)borinic acid (CID 66927594) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrrolo[2,3-b]pyridin-4-yl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrrolo[2,3-b]pyridin-4-yl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrrolo[2,3-b]pyridin-4-yl)borinic acid is CC(C)(O)C(C)(C)OB(O)c1ccnc2[nH]ccc12.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrrolo[2,3-b]pyridin-4-yl)borinic acid?
The InChIKey is IKVWGHLPRVREGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BN2O3/c1-12(2,17)13(3,4)19-14(18)10-6-8-16-11-9(10)5-7-15-11/h5-8,17-18H,1-4H3,(H,15,16).
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrrolo[2,3-b]pyridin-4-yl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrrolo[2,3-b]pyridin-4-yl)borinic acid has a molecular weight of 262.12 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrrolo[2,3-b]pyridin-4-yl)borinic acid is sourced from PubChem (CID 66927594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).