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

C17H29BN2O3 — CID 52987825

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-methylpiperazin-1-yl)phenyl]borinic acid
SMILESCN1CCN(c2ccc(B(O)OC(C)(C)C(C)(C)O)cc2)CC1
InChIInChI=1S/C17H29BN2O3/c1-16(2,21)17(3,4)23-18(22)14-6-8-15(9-7-14)20-12-10-19(5)11-13-20/h6-9,21-22H,10-13H2,1-5H3
InChIKeySBNLIBCONAOXKG-UHFFFAOYSA-N
MW320.24 g/mol
LogP0.69
Rot. Bonds5

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

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-methylpiperazin-1-yl)phenyl]borinic acid (PubChem CID 52987825) has the molecular formula C17H29BN2O3 and a molecular weight of 320.24 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-methylpiperazin-1-yl)phenyl]borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-methylpiperazin-1-yl)phenyl]borinic acid
PubChem CID52987825
Molecular FormulaC17H29BN2O3
Molecular Weight320.24 g/mol
Exact Mass320.23
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-methylpiperazin-1-yl)phenyl]borinic acid
SMILESCN1CCN(c2ccc(B(O)OC(C)(C)C(C)(C)O)cc2)CC1
InChIInChI=1S/C17H29BN2O3/c1-16(2,21)17(3,4)23-18(22)14-6-8-15(9-7-14)20-12-10-19(5)11-13-20/h6-9,21-22H,10-13H2,1-5H3
InChIKeySBNLIBCONAOXKG-UHFFFAOYSA-N
XLogP0.69
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.24
LogP ≤ 50.69
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-propan-2-ylpiperazin-1-yl)phenyl]borinic acid
CID 131700797
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(4-methylpiperazin-1-yl)phenyl]borinic acid
CID 131676341
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)borinic acid
CID 52911307
(6-cyclopropyl-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 53393168
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-oxo-1-propan-2-yl-3-pyridinyl)borinic acid
CID 154809963
(3-tert-butylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 68674197
[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]boronic acid
CID 124926588
4-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-2-one
CID 168702108
2-[4-(4-methylpiperazin-1-yl)phenyl]acetic acid
CID 28807075
1-[4-(1-fluoro-2,2-dimethylpropyl)phenyl]-4-methylpiperazine
CID 71102032
[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
2,3-dimethylbutane-2,3-diol;[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]boronic acid
CID 175523136

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-methylpiperazin-1-yl)phenyl]borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-methylpiperazin-1-yl)phenyl]borinic acid (CID 52987825) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-methylpiperazin-1-yl)phenyl]borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-methylpiperazin-1-yl)phenyl]borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-methylpiperazin-1-yl)phenyl]borinic acid is CN1CCN(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-methylpiperazin-1-yl)phenyl]borinic acid?
The InChIKey is SBNLIBCONAOXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BN2O3/c1-16(2,21)17(3,4)23-18(22)14-6-8-15(9-7-14)20-12-10-19(5)11-13-20/h6-9,21-22H,10-13H2,1-5H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-methylpiperazin-1-yl)phenyl]borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-methylpiperazin-1-yl)phenyl]borinic acid has a molecular weight of 320.24 g/mol, XLogP of 0.69, 5 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-methylpiperazin-1-yl)phenyl]borinic acid is sourced from PubChem (CID 52987825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).