(5-cyclobutyl-1,3-thiazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C13H22BNO3S — CID 171371232

IUPAC(5-cyclobutyl-1,3-thiazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ncsc1C1CCC1
InChIInChI=1S/C13H22BNO3S/c1-12(2,16)13(3,4)18-14(17)11-10(19-8-15-11)9-6-5-7-9/h8-9,16-17H,5-7H2,1-4H3
InChIKeyWBYDXADODQCESR-UHFFFAOYSA-N
MW283.20 g/mol
LogP1.66
Rot. Bonds5

About (5-cyclobutyl-1,3-thiazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

(5-cyclobutyl-1,3-thiazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 171371232) has the molecular formula C13H22BNO3S and a molecular weight of 283.20 g/mol. Its IUPAC name is (5-cyclobutyl-1,3-thiazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name(5-cyclobutyl-1,3-thiazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID171371232
Molecular FormulaC13H22BNO3S
Molecular Weight283.20 g/mol
Exact Mass283.14
IUPAC Name(5-cyclobutyl-1,3-thiazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ncsc1C1CCC1
InChIInChI=1S/C13H22BNO3S/c1-12(2,16)13(3,4)18-14(17)11-10(19-8-15-11)9-6-5-7-9/h8-9,16-17H,5-7H2,1-4H3
InChIKeyWBYDXADODQCESR-UHFFFAOYSA-N
XLogP1.66
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (5-cyclobutyl-1,3-thiazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of (5-cyclobutyl-1,3-thiazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 171371232) is (5-cyclobutyl-1,3-thiazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for (5-cyclobutyl-1,3-thiazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for (5-cyclobutyl-1,3-thiazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)c1ncsc1C1CCC1.
What is the InChIKey of (5-cyclobutyl-1,3-thiazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is WBYDXADODQCESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BNO3S/c1-12(2,16)13(3,4)18-14(17)11-10(19-8-15-11)9-6-5-7-9/h8-9,16-17H,5-7H2,1-4H3.
What are the key properties of (5-cyclobutyl-1,3-thiazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
(5-cyclobutyl-1,3-thiazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 283.20 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclobutyl-1,3-thiazol-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 171371232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).