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

C16H26BN3O3 — CID 67182867

IUPAC[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methanol
SMILESCC1(C)OB(c2cnc(N3CCCC(CO)C3)nc2)OC1(C)C
InChIInChI=1S/C16H26BN3O3/c1-15(2)16(3,4)23-17(22-15)13-8-18-14(19-9-13)20-7-5-6-12(10-20)11-21/h8-9,12,21H,5-7,10-11H2,1-4H3
InChIKeyFHFYOUZVXPMZPD-UHFFFAOYSA-N
MW319.21 g/mol
LogP0.98
Rot. Bonds3

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

[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methanol (PubChem CID 67182867) has the molecular formula C16H26BN3O3 and a molecular weight of 319.21 g/mol. Its IUPAC name is [1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methanol
PubChem CID67182867
Molecular FormulaC16H26BN3O3
Molecular Weight319.21 g/mol
Exact Mass319.21
IUPAC Name[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methanol
SMILESCC1(C)OB(c2cnc(N3CCCC(CO)C3)nc2)OC1(C)C
InChIInChI=1S/C16H26BN3O3/c1-15(2)16(3,4)23-17(22-15)13-8-18-14(19-9-13)20-7-5-6-12(10-20)11-21/h8-9,12,21H,5-7,10-11H2,1-4H3
InChIKeyFHFYOUZVXPMZPD-UHFFFAOYSA-N
XLogP0.98
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methanol?
The IUPAC name of [1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methanol (CID 67182867) is [1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methanol is CC1(C)OB(c2cnc(N3CCCC(CO)C3)nc2)OC1(C)C.
What is the InChIKey of [1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methanol?
The InChIKey is FHFYOUZVXPMZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BN3O3/c1-15(2)16(3,4)23-17(22-15)13-8-18-14(19-9-13)20-7-5-6-12(10-20)11-21/h8-9,12,21H,5-7,10-11H2,1-4H3.
What are the key properties of [1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methanol?
[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methanol has a molecular weight of 319.21 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 67182867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).