[2-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid

C16H24BFN2O4 — CID 42609727

IUPAC[2-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(F)c(B(O)O)c2)CC1
InChIInChI=1S/C16H24BFN2O4/c1-16(2,3)24-15(21)20-8-6-19(7-9-20)11-12-4-5-14(18)13(10-12)17(22)23/h4-5,10,22-23H,6-9,11H2,1-3H3
InChIKeyNASXSBIPHDLQEM-UHFFFAOYSA-N
MW338.19 g/mol
LogP0.56
Rot. Bonds3

About [2-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid

[2-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid (PubChem CID 42609727) has the molecular formula C16H24BFN2O4 and a molecular weight of 338.19 g/mol. Its IUPAC name is [2-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
PubChem CID42609727
Molecular FormulaC16H24BFN2O4
Molecular Weight338.19 g/mol
Exact Mass338.18
IUPAC Name[2-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(F)c(B(O)O)c2)CC1
InChIInChI=1S/C16H24BFN2O4/c1-16(2,3)24-15(21)20-8-6-19(7-9-20)11-12-4-5-14(18)13(10-12)17(22)23/h4-5,10,22-23H,6-9,11H2,1-3H3
InChIKeyNASXSBIPHDLQEM-UHFFFAOYSA-N
XLogP0.56
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 50.56
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 [2-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid?
The IUPAC name of [2-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid (CID 42609727) is [2-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [2-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid is CC(C)(C)OC(=O)N1CCN(Cc2ccc(F)c(B(O)O)c2)CC1.
What is the InChIKey of [2-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid?
The InChIKey is NASXSBIPHDLQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BFN2O4/c1-16(2,3)24-15(21)20-8-6-19(7-9-20)11-12-4-5-14(18)13(10-12)17(22)23/h4-5,10,22-23H,6-9,11H2,1-3H3.
What are the key properties of [2-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid?
[2-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid has a molecular weight of 338.19 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 42609727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).