(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(2S)-oxan-2-yl]imidazol-4-yl]borinic acid

C14H25BN2O4 — CID 99773848

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(2S)-oxan-2-yl]imidazol-4-yl]borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cncn1[C@@H]1CCCCO1
InChIInChI=1S/C14H25BN2O4/c1-13(2,18)14(3,4)21-15(19)11-9-16-10-17(11)12-7-5-6-8-20-12/h9-10,12,18-19H,5-8H2,1-4H3/t12-/m0/s1
InChIKeyRAKXXSAMNAABIA-LBPRGKRZSA-N
MW296.18 g/mol
LogP0.84
Rot. Bonds5

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(2S)-oxan-2-yl]imidazol-4-yl]borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(2S)-oxan-2-yl]imidazol-4-yl]borinic acid (PubChem CID 99773848) has the molecular formula C14H25BN2O4 and a molecular weight of 296.18 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(2S)-oxan-2-yl]imidazol-4-yl]borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(2S)-oxan-2-yl]imidazol-4-yl]borinic acid
PubChem CID99773848
Molecular FormulaC14H25BN2O4
Molecular Weight296.18 g/mol
Exact Mass296.19
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(2S)-oxan-2-yl]imidazol-4-yl]borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cncn1[C@@H]1CCCCO1
InChIInChI=1S/C14H25BN2O4/c1-13(2,18)14(3,4)21-15(19)11-9-16-10-17(11)12-7-5-6-8-20-12/h9-10,12,18-19H,5-8H2,1-4H3/t12-/m0/s1
InChIKeyRAKXXSAMNAABIA-LBPRGKRZSA-N
XLogP0.84
TPSA76.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]borinic acid
CID 45382218
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,3-oxazol-4-yl)borinic acid
CID 68722102
ethyl 2-[3-(oxan-2-yl)imidazol-4-yl]benzoate
CID 24880009
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-trimethylsilylphenyl)borinic acid
CID 75493074
2,3-dimethylbutane-2,3-diol;[4-(oxan-2-yloxy)phenoxy]boronic acid
CID 175556774
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]phenyl]borinic acid
CID 155885675
cyclohepten-1-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56845034
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(2-methylmorpholin-4-yl)phenyl]borinic acid
CID 67008420
(6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride
CID 131697685
[6-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]boronic acid
CID 126480339
(4-chloro-1-methylpyrazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 89499710
tert-butyl N-[2-[3-[2-(oxan-2-yl)ethyl]imidazol-4-yl]ethyl]carbamate
CID 106000286

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(2S)-oxan-2-yl]imidazol-4-yl]borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(2S)-oxan-2-yl]imidazol-4-yl]borinic acid (CID 99773848) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(2S)-oxan-2-yl]imidazol-4-yl]borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(2S)-oxan-2-yl]imidazol-4-yl]borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(2S)-oxan-2-yl]imidazol-4-yl]borinic acid is CC(C)(O)C(C)(C)OB(O)c1cncn1[C@@H]1CCCCO1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(2S)-oxan-2-yl]imidazol-4-yl]borinic acid?
The InChIKey is RAKXXSAMNAABIA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H25BN2O4/c1-13(2,18)14(3,4)21-15(19)11-9-16-10-17(11)12-7-5-6-8-20-12/h9-10,12,18-19H,5-8H2,1-4H3/t12-/m0/s1.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(2S)-oxan-2-yl]imidazol-4-yl]borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-[(2S)-oxan-2-yl]imidazol-4-yl]borinic acid has a molecular weight of 296.18 g/mol, XLogP of 0.84, 5 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-[(2S)-oxan-2-yl]imidazol-4-yl]borinic acid is sourced from PubChem (CID 99773848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).