[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid

C12H17BFNO4 — CID 124848654

IUPAC[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)NCc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C12H17BFNO4/c1-12(2,3)19-11(16)15-7-8-4-9(13(17)18)6-10(14)5-8/h4-6,17-18H,7H2,1-3H3,(H,15,16)
InChIKeyNFGIURVEHRMCIK-UHFFFAOYSA-N
MW269.08 g/mol
LogP0.53
Rot. Bonds3

About [3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid

[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid (PubChem CID 124848654) has the molecular formula C12H17BFNO4 and a molecular weight of 269.08 g/mol. Its IUPAC name is [3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
PubChem CID124848654
Molecular FormulaC12H17BFNO4
Molecular Weight269.08 g/mol
Exact Mass269.12
IUPAC Name[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)NCc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C12H17BFNO4/c1-12(2,3)19-11(16)15-7-8-4-9(13(17)18)6-10(14)5-8/h4-6,17-18H,7H2,1-3H3,(H,15,16)
InChIKeyNFGIURVEHRMCIK-UHFFFAOYSA-N
XLogP0.53
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.08
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3-fluoro-5-phenylphenyl)methyl]carbamate
CID 151221756
tert-butyl N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate
CID 58393262
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
fluorooxy-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]borinic acid
CID 141328570
tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]carbamate
CID 104938096
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
CID 20610080
3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 121396817
tert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate
CID 107253317
tert-butyl N-[[3,5-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate
CID 170745991
tert-butyl N-[[5-[(3-fluorophenyl)methylcarbamoyl]furan-2-yl]methyl]carbamate
CID 71995210
tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]propyl]carbamate
CID 107248595

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid (CID 124848654) is [3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid is CC(C)(C)OC(=O)NCc1cc(F)cc(B(O)O)c1.
What is the InChIKey of [3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid?
The InChIKey is NFGIURVEHRMCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BFNO4/c1-12(2,3)19-11(16)15-7-8-4-9(13(17)18)6-10(14)5-8/h4-6,17-18H,7H2,1-3H3,(H,15,16).
What are the key properties of [3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid?
[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid has a molecular weight of 269.08 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid is sourced from PubChem (CID 124848654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).