(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]borinic acid

C19H33BN2O3 — CID 131700797

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]borinic acid
SMILESCC(C)N1CCN(c2ccc(B(O)OC(C)(C)C(C)(C)O)cc2)CC1
InChIInChI=1S/C19H33BN2O3/c1-15(2)21-11-13-22(14-12-21)17-9-7-16(8-10-17)20(24)25-19(5,6)18(3,4)23/h7-10,15,23-24H,11-14H2,1-6H3
InChIKeyQJHZHNNKXYVPNN-UHFFFAOYSA-N
MW348.30 g/mol
LogP1.47
Rot. Bonds6

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]borinic acid (PubChem CID 131700797) has the molecular formula C19H33BN2O3 and a molecular weight of 348.30 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]borinic acid
PubChem CID131700797
Molecular FormulaC19H33BN2O3
Molecular Weight348.30 g/mol
Exact Mass348.26
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]borinic acid
SMILESCC(C)N1CCN(c2ccc(B(O)OC(C)(C)C(C)(C)O)cc2)CC1
InChIInChI=1S/C19H33BN2O3/c1-15(2)21-11-13-22(14-12-21)17-9-7-16(8-10-17)20(24)25-19(5,6)18(3,4)23/h7-10,15,23-24H,11-14H2,1-6H3
InChIKeyQJHZHNNKXYVPNN-UHFFFAOYSA-N
XLogP1.47
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 51.47
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-[4-(4-methylpiperazin-1-yl)phenyl]borinic acid
CID 52987825
2,3-dimethylbutane-2,3-diol;[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]boronic acid
CID 175523136
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(4-methylpiperazin-1-yl)phenyl]borinic acid
CID 131676341
ethane;1-(4-fluorophenyl)-4-propan-2-ylpiperazine
CID 144656780
methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
1-(4-ethenylphenyl)-4-propan-2-ylpiperazine
CID 141311274
4-[4-(4-propan-2-ylpiperazin-1-yl)anilino]butan-1-ol
CID 112721082
CID 123854739
CID 123854739
(6-cyclopropyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 53393168
[3-bis[(3-hydroxy-2,3-dimethylbutan-2-yl)oxy]boranyl-5-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]boronic acid
CID 56844543
1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]cyclopropan-1-amine
CID 117403011
N-(piperidin-4-ylmethyl)-4-(4-propan-2-ylpiperazin-1-yl)aniline
CID 112721147

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]borinic acid (CID 131700797) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]borinic acid is CC(C)N1CCN(c2ccc(B(O)OC(C)(C)C(C)(C)O)cc2)CC1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]borinic acid?
The InChIKey is QJHZHNNKXYVPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33BN2O3/c1-15(2)21-11-13-22(14-12-21)17-9-7-16(8-10-17)20(24)25-19(5,6)18(3,4)23/h7-10,15,23-24H,11-14H2,1-6H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]borinic acid has a molecular weight of 348.30 g/mol, XLogP of 1.47, 6 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-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]borinic acid is sourced from PubChem (CID 131700797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).