[4-[(5-fluoro-2-pyridinyl)-hydroxymethyl]piperidin-1-yl]-methylborinic acid

C12H18BFN2O2 — CID 58899850

IUPAC[4-[(5-fluoro-2-pyridinyl)-hydroxymethyl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(C(O)c2ccc(F)cn2)CC1
InChIInChI=1S/C12H18BFN2O2/c1-13(18)16-6-4-9(5-7-16)12(17)11-3-2-10(14)8-15-11/h2-3,8-9,12,17-18H,4-7H2,1H3
InChIKeyZYSPPTCWUGQROL-UHFFFAOYSA-N
MW252.10 g/mol
LogP1.08
Rot. Bonds3

About [4-[(5-fluoro-2-pyridinyl)-hydroxymethyl]piperidin-1-yl]-methylborinic acid

[4-[(5-fluoro-2-pyridinyl)-hydroxymethyl]piperidin-1-yl]-methylborinic acid (PubChem CID 58899850) has the molecular formula C12H18BFN2O2 and a molecular weight of 252.10 g/mol. Its IUPAC name is [4-[(5-fluoro-2-pyridinyl)-hydroxymethyl]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[(5-fluoro-2-pyridinyl)-hydroxymethyl]piperidin-1-yl]-methylborinic acid
PubChem CID58899850
Molecular FormulaC12H18BFN2O2
Molecular Weight252.10 g/mol
Exact Mass252.14
IUPAC Name[4-[(5-fluoro-2-pyridinyl)-hydroxymethyl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(C(O)c2ccc(F)cn2)CC1
InChIInChI=1S/C12H18BFN2O2/c1-13(18)16-6-4-9(5-7-16)12(17)11-3-2-10(14)8-15-11/h2-3,8-9,12,17-18H,4-7H2,1H3
InChIKeyZYSPPTCWUGQROL-UHFFFAOYSA-N
XLogP1.08
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.10
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [4-[(5-fluoro-2-pyridinyl)-hydroxymethyl]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[(5-fluoro-2-pyridinyl)-hydroxymethyl]piperidin-1-yl]-methylborinic acid (CID 58899850) is [4-[(5-fluoro-2-pyridinyl)-hydroxymethyl]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[(5-fluoro-2-pyridinyl)-hydroxymethyl]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[(5-fluoro-2-pyridinyl)-hydroxymethyl]piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(C(O)c2ccc(F)cn2)CC1.
What is the InChIKey of [4-[(5-fluoro-2-pyridinyl)-hydroxymethyl]piperidin-1-yl]-methylborinic acid?
The InChIKey is ZYSPPTCWUGQROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BFN2O2/c1-13(18)16-6-4-9(5-7-16)12(17)11-3-2-10(14)8-15-11/h2-3,8-9,12,17-18H,4-7H2,1H3.
What are the key properties of [4-[(5-fluoro-2-pyridinyl)-hydroxymethyl]piperidin-1-yl]-methylborinic acid?
[4-[(5-fluoro-2-pyridinyl)-hydroxymethyl]piperidin-1-yl]-methylborinic acid has a molecular weight of 252.10 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-fluoro-2-pyridinyl)-hydroxymethyl]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 58899850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).