(6-cyclopropyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C14H22BNO3 — CID 53393168

IUPAC(6-cyclopropyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccc(C2CC2)nc1
InChIInChI=1S/C14H22BNO3/c1-13(2,17)14(3,4)19-15(18)11-7-8-12(16-9-11)10-5-6-10/h7-10,17-18H,5-6H2,1-4H3
InChIKeyGFOIHQFXIKPVNA-UHFFFAOYSA-N
MW263.15 g/mol
LogP1.21
Rot. Bonds5

About (6-cyclopropyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

(6-cyclopropyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 53393168) has the molecular formula C14H22BNO3 and a molecular weight of 263.15 g/mol. Its IUPAC name is (6-cyclopropyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name(6-cyclopropyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID53393168
Molecular FormulaC14H22BNO3
Molecular Weight263.15 g/mol
Exact Mass263.17
IUPAC Name(6-cyclopropyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccc(C2CC2)nc1
InChIInChI=1S/C14H22BNO3/c1-13(2,17)14(3,4)19-15(18)11-7-8-12(16-9-11)10-5-6-10/h7-10,17-18H,5-6H2,1-4H3
InChIKeyGFOIHQFXIKPVNA-UHFFFAOYSA-N
XLogP1.21
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.15
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (6-cyclopropyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of (6-cyclopropyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 53393168) is (6-cyclopropyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for (6-cyclopropyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for (6-cyclopropyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)c1ccc(C2CC2)nc1.
What is the InChIKey of (6-cyclopropyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is GFOIHQFXIKPVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO3/c1-13(2,17)14(3,4)19-15(18)11-7-8-12(16-9-11)10-5-6-10/h7-10,17-18H,5-6H2,1-4H3.
What are the key properties of (6-cyclopropyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
(6-cyclopropyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 263.15 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyclopropyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 53393168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).