2-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanol

About 2-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanol

2-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanol (PubChem CID 71633994) has the molecular formula C20H34BN3O5S and a molecular weight of 439.39 g/mol. Its IUPAC name is 2-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name	2-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanol
PubChem CID	71633994
Molecular Formula	C20H34BN3O5S
Molecular Weight	439.39 g/mol
Exact Mass	439.23
IUPAC Name	2-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanol
SMILES	CC1(C)OB(c2cnc(S(=O)(=O)CCCC3CCN(CCO)CC3)nc2)OC1(C)C
InChI	InChI=1S/C20H34BN3O5S/c1-19(2)20(3,4)29-21(28-19)17-14-22-18(23-15-17)30(26,27)13-5-6-16-7-9-24(10-8-16)11-12-25/h14-16,25H,5-13H2,1-4H3
InChIKey	MQUPECIOJNJXQC-UHFFFAOYSA-N
XLogP	1.03
TPSA	101.85 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.39
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanol?

The IUPAC name of 2-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanol (CID 71633994) is 2-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanol.

What is the SMILES notation for 2-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanol?

The canonical SMILES for 2-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanol is CC1(C)OB(c2cnc(S(=O)(=O)CCCC3CCN(CCO)CC3)nc2)OC1(C)C.

What is the InChIKey of 2-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanol?

The InChIKey is MQUPECIOJNJXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34BN3O5S/c1-19(2)20(3,4)29-21(28-19)17-14-22-18(23-15-17)30(26,27)13-5-6-16-7-9-24(10-8-16)11-12-25/h14-16,25H,5-13H2,1-4H3.

What are the key properties of 2-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanol?

2-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanol has a molecular weight of 439.39 g/mol, XLogP of 1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpropyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 71633994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).