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

C17H28BNO4 — CID 67008420

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(2-methylmorpholin-4-yl)phenyl]borinic acid
SMILESCC1CN(c2ccc(B(O)OC(C)(C)C(C)(C)O)cc2)CCO1
InChIInChI=1S/C17H28BNO4/c1-13-12-19(10-11-22-13)15-8-6-14(7-9-15)18(21)23-17(4,5)16(2,3)20/h6-9,13,20-21H,10-12H2,1-5H3
InChIKeyRXAKXALKFTXBLH-UHFFFAOYSA-N
MW321.23 g/mol
LogP1.17
Rot. Bonds5

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

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(2-methylmorpholin-4-yl)phenyl]borinic acid (PubChem CID 67008420) has the molecular formula C17H28BNO4 and a molecular weight of 321.23 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(2-methylmorpholin-4-yl)phenyl]borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(2-methylmorpholin-4-yl)phenyl]borinic acid
PubChem CID67008420
Molecular FormulaC17H28BNO4
Molecular Weight321.23 g/mol
Exact Mass321.21
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(2-methylmorpholin-4-yl)phenyl]borinic acid
SMILESCC1CN(c2ccc(B(O)OC(C)(C)C(C)(C)O)cc2)CCO1
InChIInChI=1S/C17H28BNO4/c1-13-12-19(10-11-22-13)15-8-6-14(7-9-15)18(21)23-17(4,5)16(2,3)20/h6-9,13,20-21H,10-12H2,1-5H3
InChIKeyRXAKXALKFTXBLH-UHFFFAOYSA-N
XLogP1.17
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 51.17
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
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]borinic acid
CID 131700797
1-[4-(2-methylmorpholin-4-yl)phenyl]ethanol
CID 43505918
2,2-dimethyl-N-[4-(2-methylmorpholin-4-yl)phenyl]propanamide
CID 110637241
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-trimethylsilylphenyl)borinic acid
CID 75493074
tert-butyl N-[[4-(2-methylmorpholin-4-yl)phenyl]methyl]carbamate
CID 139523201
2-methyl-4-(4-nitrophenyl)morpholine
CID 71113420
N-[4-(2-methylmorpholin-4-yl)phenyl]-2-phenylacetamide
CID 110637265
N-[4-(2-methylmorpholin-4-yl)phenyl]-2-(trifluoromethylsulfonyl)aniline
CID 167955272
2-chloro-4-(2-methylmorpholin-4-yl)benzoic acid
CID 62946063
N-[4-(2-methylmorpholin-4-yl)phenyl]ethanesulfonamide
CID 91661182
[2-fluoro-4-(2-methylmorpholin-4-yl)phenyl]methanamine
CID 115366639

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(2-methylmorpholin-4-yl)phenyl]borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(2-methylmorpholin-4-yl)phenyl]borinic acid (CID 67008420) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(2-methylmorpholin-4-yl)phenyl]borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(2-methylmorpholin-4-yl)phenyl]borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(2-methylmorpholin-4-yl)phenyl]borinic acid is CC1CN(c2ccc(B(O)OC(C)(C)C(C)(C)O)cc2)CCO1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(2-methylmorpholin-4-yl)phenyl]borinic acid?
The InChIKey is RXAKXALKFTXBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BNO4/c1-13-12-19(10-11-22-13)15-8-6-14(7-9-15)18(21)23-17(4,5)16(2,3)20/h6-9,13,20-21H,10-12H2,1-5H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(2-methylmorpholin-4-yl)phenyl]borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(2-methylmorpholin-4-yl)phenyl]borinic acid has a molecular weight of 321.23 g/mol, XLogP of 1.17, 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-(2-methylmorpholin-4-yl)phenyl]borinic acid is sourced from PubChem (CID 67008420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).