(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-(2-methylprop-2-enoylamino)phenyl]borinic acid

C16H24BNO4 — CID 67067513

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-(2-methylprop-2-enoylamino)phenyl]borinic acid
SMILESC=C(C)C(=O)Nc1ccccc1B(O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C16H24BNO4/c1-11(2)14(19)18-13-10-8-7-9-12(13)17(21)22-16(5,6)15(3,4)20/h7-10,20-21H,1H2,2-6H3,(H,18,19)
InChIKeyZWQJELHUPSNTCC-UHFFFAOYSA-N
MW305.18 g/mol
LogP1.45
Rot. Bonds6

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-(2-methylprop-2-enoylamino)phenyl]borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-(2-methylprop-2-enoylamino)phenyl]borinic acid (PubChem CID 67067513) has the molecular formula C16H24BNO4 and a molecular weight of 305.18 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-(2-methylprop-2-enoylamino)phenyl]borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-(2-methylprop-2-enoylamino)phenyl]borinic acid
PubChem CID67067513
Molecular FormulaC16H24BNO4
Molecular Weight305.18 g/mol
Exact Mass305.18
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-(2-methylprop-2-enoylamino)phenyl]borinic acid
SMILESC=C(C)C(=O)Nc1ccccc1B(O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C16H24BNO4/c1-11(2)14(19)18-13-10-8-7-9-12(13)17(21)22-16(5,6)15(3,4)20/h7-10,20-21H,1H2,2-6H3,(H,18,19)
InChIKeyZWQJELHUPSNTCC-UHFFFAOYSA-N
XLogP1.45
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-formylphenyl)-2-methylprop-2-enamide
CID 154120209
[2-(2-chloro-1,1,2,2-tetrafluoroethyl)-3-(2-methylprop-2-enoylamino)phenyl]boronic acid
CID 139658887
methyl 2-(2-methylprop-2-enoylamino)benzoate
CID 23293368
N-(2-ethylphenyl)-2-methylprop-2-enamide
CID 54544779
2-methyl-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 86076819
2-methyl-N-[2-[(2-methylphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 68803257
methylboronic acid;2-methyl-N-phenylprop-2-enamide
CID 159528809
2-(2-methylprop-2-enoylamino)benzenesulfinic acid
CID 57149174
N-(2-aminophenyl)-2-methylprop-2-enamide;propane
CID 118948381
(4-aminonaphthalen-1-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56845090
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-[(2-methoxyethylamino)methyl]phenyl]borinic acid
CID 56845004
2-[2-(2-methylprop-2-enoylamino)phenoxy]acetic acid
CID 13070434

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-(2-methylprop-2-enoylamino)phenyl]borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-(2-methylprop-2-enoylamino)phenyl]borinic acid (CID 67067513) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-(2-methylprop-2-enoylamino)phenyl]borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-(2-methylprop-2-enoylamino)phenyl]borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-(2-methylprop-2-enoylamino)phenyl]borinic acid is C=C(C)C(=O)Nc1ccccc1B(O)OC(C)(C)C(C)(C)O.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-(2-methylprop-2-enoylamino)phenyl]borinic acid?
The InChIKey is ZWQJELHUPSNTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BNO4/c1-11(2)14(19)18-13-10-8-7-9-12(13)17(21)22-16(5,6)15(3,4)20/h7-10,20-21H,1H2,2-6H3,(H,18,19).
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-(2-methylprop-2-enoylamino)phenyl]borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-(2-methylprop-2-enoylamino)phenyl]borinic acid has a molecular weight of 305.18 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-(2-methylprop-2-enoylamino)phenyl]borinic acid is sourced from PubChem (CID 67067513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).