1-(4-methyl-5-phenyl-1,3,2-oxazaborolidin-2-yl)butan-2-ol

C13H20BNO2 — CID 69302748

IUPAC1-(4-methyl-5-phenyl-1,3,2-oxazaborolidin-2-yl)butan-2-ol
SMILESCCC(O)CB1NC(C)C(c2ccccc2)O1
InChIInChI=1S/C13H20BNO2/c1-3-12(16)9-14-15-10(2)13(17-14)11-7-5-4-6-8-11/h4-8,10,12-13,15-16H,3,9H2,1-2H3
InChIKeyWDJSKNNFZWSKIP-UHFFFAOYSA-N
MW233.12 g/mol
LogP2.00
Rot. Bonds4

About 1-(4-methyl-5-phenyl-1,3,2-oxazaborolidin-2-yl)butan-2-ol

1-(4-methyl-5-phenyl-1,3,2-oxazaborolidin-2-yl)butan-2-ol (PubChem CID 69302748) has the molecular formula C13H20BNO2 and a molecular weight of 233.12 g/mol. Its IUPAC name is 1-(4-methyl-5-phenyl-1,3,2-oxazaborolidin-2-yl)butan-2-ol.

Molecular Properties

Compound Name1-(4-methyl-5-phenyl-1,3,2-oxazaborolidin-2-yl)butan-2-ol
PubChem CID69302748
Molecular FormulaC13H20BNO2
Molecular Weight233.12 g/mol
Exact Mass233.16
IUPAC Name1-(4-methyl-5-phenyl-1,3,2-oxazaborolidin-2-yl)butan-2-ol
SMILESCCC(O)CB1NC(C)C(c2ccccc2)O1
InChIInChI=1S/C13H20BNO2/c1-3-12(16)9-14-15-10(2)13(17-14)11-7-5-4-6-8-11/h4-8,10,12-13,15-16H,3,9H2,1-2H3
InChIKeyWDJSKNNFZWSKIP-UHFFFAOYSA-N
XLogP2.00
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.12
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-(4-methyl-5-phenyl-1,3,2-oxazaborolidin-2-yl)butan-2-ol?
The IUPAC name of 1-(4-methyl-5-phenyl-1,3,2-oxazaborolidin-2-yl)butan-2-ol (CID 69302748) is 1-(4-methyl-5-phenyl-1,3,2-oxazaborolidin-2-yl)butan-2-ol.
What is the SMILES notation for 1-(4-methyl-5-phenyl-1,3,2-oxazaborolidin-2-yl)butan-2-ol?
The canonical SMILES for 1-(4-methyl-5-phenyl-1,3,2-oxazaborolidin-2-yl)butan-2-ol is CCC(O)CB1NC(C)C(c2ccccc2)O1.
What is the InChIKey of 1-(4-methyl-5-phenyl-1,3,2-oxazaborolidin-2-yl)butan-2-ol?
The InChIKey is WDJSKNNFZWSKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO2/c1-3-12(16)9-14-15-10(2)13(17-14)11-7-5-4-6-8-11/h4-8,10,12-13,15-16H,3,9H2,1-2H3.
What are the key properties of 1-(4-methyl-5-phenyl-1,3,2-oxazaborolidin-2-yl)butan-2-ol?
1-(4-methyl-5-phenyl-1,3,2-oxazaborolidin-2-yl)butan-2-ol has a molecular weight of 233.12 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-5-phenyl-1,3,2-oxazaborolidin-2-yl)butan-2-ol is sourced from PubChem (CID 69302748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).