(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzoxazol-5-yl)borinic acid

C14H20BNO4 — CID 56844282

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzoxazol-5-yl)borinic acid
SMILESCc1nc2cc(B(O)OC(C)(C)C(C)(C)O)ccc2o1
InChIInChI=1S/C14H20BNO4/c1-9-16-11-8-10(6-7-12(11)19-9)15(18)20-14(4,5)13(2,3)17/h6-8,17-18H,1-5H3
InChIKeyWMXWSDJEJWHAHB-UHFFFAOYSA-N
MW277.13 g/mol
LogP1.39
Rot. Bonds4

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzoxazol-5-yl)borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzoxazol-5-yl)borinic acid (PubChem CID 56844282) has the molecular formula C14H20BNO4 and a molecular weight of 277.13 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzoxazol-5-yl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzoxazol-5-yl)borinic acid
PubChem CID56844282
Molecular FormulaC14H20BNO4
Molecular Weight277.13 g/mol
Exact Mass277.15
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzoxazol-5-yl)borinic acid
SMILESCc1nc2cc(B(O)OC(C)(C)C(C)(C)O)ccc2o1
InChIInChI=1S/C14H20BNO4/c1-9-16-11-8-10(6-7-12(11)19-9)15(18)20-14(4,5)13(2,3)17/h6-8,17-18H,1-5H3
InChIKeyWMXWSDJEJWHAHB-UHFFFAOYSA-N
XLogP1.39
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.13
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-methyl-1,2-benzoxazol-5-yl)borinic acid
CID 84820120
(3,4-dimethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56844749
(3-tert-butylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 68674197
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]borinic acid
CID 154804765
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(3-propan-2-ylphenyl)borinic acid
CID 56844906
2-methyl-1,3-benzoxazol-5-ol
CID 10888073
(4-aminophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride
CID 121000604
9H-carbazol-2-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 66717912
(2-ethoxy-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 67079492
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-methyl-5-(trifluoromethyl)phenyl]borinic acid
CID 56844563
5-chloro-2-methyl-1,3-benzoxazole
CID 29510
2-methyl-1,3-benzoxazole-5-thiol
CID 83529189

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzoxazol-5-yl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzoxazol-5-yl)borinic acid (CID 56844282) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzoxazol-5-yl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzoxazol-5-yl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzoxazol-5-yl)borinic acid is Cc1nc2cc(B(O)OC(C)(C)C(C)(C)O)ccc2o1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzoxazol-5-yl)borinic acid?
The InChIKey is WMXWSDJEJWHAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO4/c1-9-16-11-8-10(6-7-12(11)19-9)15(18)20-14(4,5)13(2,3)17/h6-8,17-18H,1-5H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzoxazol-5-yl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzoxazol-5-yl)borinic acid has a molecular weight of 277.13 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzoxazol-5-yl)borinic acid is sourced from PubChem (CID 56844282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).