(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]borinic acid

C21H28BNO5 — CID 75492909

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]borinic acid
SMILESCN(C(=O)OCc1ccccc1)c1ccc(B(O)OC(C)(C)C(C)(C)O)cc1
InChIInChI=1S/C21H28BNO5/c1-20(2,25)21(3,4)28-22(26)17-11-13-18(14-12-17)23(5)19(24)27-15-16-9-7-6-8-10-16/h6-14,25-26H,15H2,1-5H3
InChIKeyCXKUKKBOOAJAJQ-UHFFFAOYSA-N
MW385.27 g/mol
LogP2.71
Rot. Bonds7

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]borinic acid (PubChem CID 75492909) has the molecular formula C21H28BNO5 and a molecular weight of 385.27 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]borinic acid
PubChem CID75492909
Molecular FormulaC21H28BNO5
Molecular Weight385.27 g/mol
Exact Mass385.21
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]borinic acid
SMILESCN(C(=O)OCc1ccccc1)c1ccc(B(O)OC(C)(C)C(C)(C)O)cc1
InChIInChI=1S/C21H28BNO5/c1-20(2,25)21(3,4)28-22(26)17-11-13-18(14-12-17)23(5)19(24)27-15-16-9-7-6-8-10-16/h6-14,25-26H,15H2,1-5H3
InChIKeyCXKUKKBOOAJAJQ-UHFFFAOYSA-N
XLogP2.71
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 52.71
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

benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
CID 156800719
CID 156800719
benzyl N-ethoxy-N-phenylcarbamate
CID 175623586
benzyl N-amino-N-phenylcarbamate
CID 54267520
benzyl N-(3-carbonochloridoylphenyl)-N-methylcarbamate
CID 87413582
benzyl N-methyl-N-(2-methylquinolin-6-yl)carbamate
CID 71379552
benzyl(phenylmethoxycarbonyl)carbamic acid;N,N-dimethylmethanamine
CID 175696861
benzyl 3-hydroxy-2,3-dimethyl-2-silylbutanoate
CID 174747331
tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate
CID 89143806
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]borinic acid (CID 75492909) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]borinic acid is CN(C(=O)OCc1ccccc1)c1ccc(B(O)OC(C)(C)C(C)(C)O)cc1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]borinic acid?
The InChIKey is CXKUKKBOOAJAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BNO5/c1-20(2,25)21(3,4)28-22(26)17-11-13-18(14-12-17)23(5)19(24)27-15-16-9-7-6-8-10-16/h6-14,25-26H,15H2,1-5H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]borinic acid has a molecular weight of 385.27 g/mol, XLogP of 2.71, 7 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-[methyl(phenylmethoxycarbonyl)amino]phenyl]borinic acid is sourced from PubChem (CID 75492909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).