9H-carbazol-2-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C18H22BNO3 — CID 66717912

IUPAC9H-carbazol-2-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C18H22BNO3/c1-17(2,21)18(3,4)23-19(22)12-9-10-14-13-7-5-6-8-15(13)20-16(14)11-12/h5-11,20-22H,1-4H3
InChIKeyVAXQEPVJOZNFBS-UHFFFAOYSA-N
MW311.19 g/mol
LogP2.57
Rot. Bonds4

About 9H-carbazol-2-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

9H-carbazol-2-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 66717912) has the molecular formula C18H22BNO3 and a molecular weight of 311.19 g/mol. Its IUPAC name is 9H-carbazol-2-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name9H-carbazol-2-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID66717912
Molecular FormulaC18H22BNO3
Molecular Weight311.19 g/mol
Exact Mass311.17
IUPAC Name9H-carbazol-2-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C18H22BNO3/c1-17(2,21)18(3,4)23-19(22)12-9-10-14-13-7-5-6-8-15(13)20-16(14)11-12/h5-11,20-22H,1-4H3
InChIKeyVAXQEPVJOZNFBS-UHFFFAOYSA-N
XLogP2.57
TPSA65.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-methyl-1H-indol-2-yl)borinic acid
CID 56844503
(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
(4-aminonaphthalen-1-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56845090
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-trimethylsilylphenyl)borinic acid
CID 75493074
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzothiazol-6-yl)borinic acid
CID 90175238
7,17,24,34-tetrazanonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaene
CID 58471811
9H-carbazole;ethane
CID 91098062
bis(9H-carbazole);ethane
CID 145072085
9H-carbazole
CID 66668984
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(4-methylpiperazin-1-yl)phenyl]borinic acid
CID 131676341
CID 70460275
CID 70460275
bromomethane;9H-carbazole
CID 67594562

Frequently Asked Questions

What is the IUPAC name of 9H-carbazol-2-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of 9H-carbazol-2-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 66717912) is 9H-carbazol-2-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for 9H-carbazol-2-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for 9H-carbazol-2-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)c1ccc2c(c1)[nH]c1ccccc12.
What is the InChIKey of 9H-carbazol-2-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is VAXQEPVJOZNFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BNO3/c1-17(2,21)18(3,4)23-19(22)12-9-10-14-13-7-5-6-8-15(13)20-16(14)11-12/h5-11,20-22H,1-4H3.
What are the key properties of 9H-carbazol-2-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
9H-carbazol-2-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 311.19 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-carbazol-2-yl-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 66717912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).