(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]borinic acid

C15H26BNO3S — CID 56844791

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccc(CN2CCCC2)s1
InChIInChI=1S/C15H26BNO3S/c1-14(2,18)15(3,4)20-16(19)13-8-7-12(21-13)11-17-9-5-6-10-17/h7-8,18-19H,5-6,9-11H2,1-4H3
InChIKeyLJIQRXZEXMBAOP-UHFFFAOYSA-N
MW311.26 g/mol
LogP1.60
Rot. Bonds6

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]borinic acid (PubChem CID 56844791) has the molecular formula C15H26BNO3S and a molecular weight of 311.26 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]borinic acid
PubChem CID56844791
Molecular FormulaC15H26BNO3S
Molecular Weight311.26 g/mol
Exact Mass311.17
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccc(CN2CCCC2)s1
InChIInChI=1S/C15H26BNO3S/c1-14(2,18)15(3,4)20-16(19)13-8-7-12(21-13)11-17-9-5-6-10-17/h7-8,18-19H,5-6,9-11H2,1-4H3
InChIKeyLJIQRXZEXMBAOP-UHFFFAOYSA-N
XLogP1.60
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]borinic acid (CID 56844791) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]borinic acid is CC(C)(O)C(C)(C)OB(O)c1ccc(CN2CCCC2)s1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]borinic acid?
The InChIKey is LJIQRXZEXMBAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BNO3S/c1-14(2,18)15(3,4)20-16(19)13-8-7-12(21-13)11-17-9-5-6-10-17/h7-8,18-19H,5-6,9-11H2,1-4H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]borinic acid has a molecular weight of 311.26 g/mol, XLogP of 1.60, 6 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-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]borinic acid is sourced from PubChem (CID 56844791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).