(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-piperazin-2-yl-3-pyridinyl)borinic acid

C15H26BN3O3 — CID 121004884

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-piperazin-2-yl-3-pyridinyl)borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cccnc1C1CNCCN1
InChIInChI=1S/C15H26BN3O3/c1-14(2,20)15(3,4)22-16(21)11-6-5-7-19-13(11)12-10-17-8-9-18-12/h5-7,12,17-18,20-21H,8-10H2,1-4H3
InChIKeyGFNHRVUOKLAQPW-UHFFFAOYSA-N
MW307.20 g/mol
LogP-0.43
Rot. Bonds5

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-piperazin-2-yl-3-pyridinyl)borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-piperazin-2-yl-3-pyridinyl)borinic acid (PubChem CID 121004884) has the molecular formula C15H26BN3O3 and a molecular weight of 307.20 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-piperazin-2-yl-3-pyridinyl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-piperazin-2-yl-3-pyridinyl)borinic acid
PubChem CID121004884
Molecular FormulaC15H26BN3O3
Molecular Weight307.20 g/mol
Exact Mass307.21
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-piperazin-2-yl-3-pyridinyl)borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cccnc1C1CNCCN1
InChIInChI=1S/C15H26BN3O3/c1-14(2,20)15(3,4)22-16(21)11-6-5-7-19-13(11)12-10-17-8-9-18-12/h5-7,12,17-18,20-21H,8-10H2,1-4H3
InChIKeyGFNHRVUOKLAQPW-UHFFFAOYSA-N
XLogP-0.43
TPSA86.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-piperazin-2-yl-3-pyridinyl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-piperazin-2-yl-3-pyridinyl)borinic acid (CID 121004884) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-piperazin-2-yl-3-pyridinyl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-piperazin-2-yl-3-pyridinyl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-piperazin-2-yl-3-pyridinyl)borinic acid is CC(C)(O)C(C)(C)OB(O)c1cccnc1C1CNCCN1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-piperazin-2-yl-3-pyridinyl)borinic acid?
The InChIKey is GFNHRVUOKLAQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BN3O3/c1-14(2,20)15(3,4)22-16(21)11-6-5-7-19-13(11)12-10-17-8-9-18-12/h5-7,12,17-18,20-21H,8-10H2,1-4H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-piperazin-2-yl-3-pyridinyl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-piperazin-2-yl-3-pyridinyl)borinic acid has a molecular weight of 307.20 g/mol, XLogP of -0.43, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-piperazin-2-yl-3-pyridinyl)borinic acid is sourced from PubChem (CID 121004884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).