[2-[4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-4-pyridinyl]boronic acid

C20H32BFN4O4 — CID 165137224

IUPAC[2-[4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-4-pyridinyl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCC(F)(CN2CCN(c3cc(B(O)O)ccn3)CC2)CC1
InChIInChI=1S/C20H32BFN4O4/c1-19(2,3)30-18(27)26-8-5-20(22,6-9-26)15-24-10-12-25(13-11-24)17-14-16(21(28)29)4-7-23-17/h4,7,14,28-29H,5-6,8-13,15H2,1-3H3
InChIKeyFQSOUFMQMHISNG-UHFFFAOYSA-N
MW422.31 g/mol
LogP0.62
Rot. Bonds4

About [2-[4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-4-pyridinyl]boronic acid

[2-[4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-4-pyridinyl]boronic acid (PubChem CID 165137224) has the molecular formula C20H32BFN4O4 and a molecular weight of 422.31 g/mol. Its IUPAC name is [2-[4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-4-pyridinyl]boronic acid.

Molecular Properties

Compound Name[2-[4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-4-pyridinyl]boronic acid
PubChem CID165137224
Molecular FormulaC20H32BFN4O4
Molecular Weight422.31 g/mol
Exact Mass422.25
IUPAC Name[2-[4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-4-pyridinyl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCC(F)(CN2CCN(c3cc(B(O)O)ccn3)CC2)CC1
InChIInChI=1S/C20H32BFN4O4/c1-19(2,3)30-18(27)26-8-5-20(22,6-9-26)15-24-10-12-25(13-11-24)17-14-16(21(28)29)4-7-23-17/h4,7,14,28-29H,5-6,8-13,15H2,1-3H3
InChIKeyFQSOUFMQMHISNG-UHFFFAOYSA-N
XLogP0.62
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [2-[4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-4-pyridinyl]boronic acid?
The IUPAC name of [2-[4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-4-pyridinyl]boronic acid (CID 165137224) is [2-[4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-4-pyridinyl]boronic acid.
What is the SMILES notation for [2-[4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-4-pyridinyl]boronic acid?
The canonical SMILES for [2-[4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-4-pyridinyl]boronic acid is CC(C)(C)OC(=O)N1CCC(F)(CN2CCN(c3cc(B(O)O)ccn3)CC2)CC1.
What is the InChIKey of [2-[4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-4-pyridinyl]boronic acid?
The InChIKey is FQSOUFMQMHISNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BFN4O4/c1-19(2,3)30-18(27)26-8-5-20(22,6-9-26)15-24-10-12-25(13-11-24)17-14-16(21(28)29)4-7-23-17/h4,7,14,28-29H,5-6,8-13,15H2,1-3H3.
What are the key properties of [2-[4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-4-pyridinyl]boronic acid?
[2-[4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-4-pyridinyl]boronic acid has a molecular weight of 422.31 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-4-pyridinyl]boronic acid is sourced from PubChem (CID 165137224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).