(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]borinic acid

C16H23BN2O4 — CID 154804765

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]borinic acid
SMILESCc1nnc(Cc2cccc(B(O)OC(C)(C)C(C)(C)O)c2)o1
InChIInChI=1S/C16H23BN2O4/c1-11-18-19-14(22-11)10-12-7-6-8-13(9-12)17(21)23-16(4,5)15(2,3)20/h6-9,20-21H,10H2,1-5H3
InChIKeyYEIVVIBCYFIDJT-UHFFFAOYSA-N
MW318.18 g/mol
LogP1.22
Rot. Bonds6

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]borinic acid (PubChem CID 154804765) has the molecular formula C16H23BN2O4 and a molecular weight of 318.18 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]borinic acid
PubChem CID154804765
Molecular FormulaC16H23BN2O4
Molecular Weight318.18 g/mol
Exact Mass318.18
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]borinic acid
SMILESCc1nnc(Cc2cccc(B(O)OC(C)(C)C(C)(C)O)c2)o1
InChIInChI=1S/C16H23BN2O4/c1-11-18-19-14(22-11)10-12-7-6-8-13(9-12)17(21)23-16(4,5)15(2,3)20/h6-9,20-21H,10H2,1-5H3
InChIKeyYEIVVIBCYFIDJT-UHFFFAOYSA-N
XLogP1.22
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 51.22
H-Bond Donors ≤ 52
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-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]borinic acid (CID 154804765) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]borinic acid is Cc1nnc(Cc2cccc(B(O)OC(C)(C)C(C)(C)O)c2)o1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]borinic acid?
The InChIKey is YEIVVIBCYFIDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BN2O4/c1-11-18-19-14(22-11)10-12-7-6-8-13(9-12)17(21)23-16(4,5)15(2,3)20/h6-9,20-21H,10H2,1-5H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]borinic acid has a molecular weight of 318.18 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 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-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]phenyl]borinic acid is sourced from PubChem (CID 154804765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).