[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid

C11H15BFNO5 — CID 142785528

IUPAC[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid
SMILESCC(C)(C)OC(=O)Nc1c(F)cccc1OB(O)O
InChIInChI=1S/C11H15BFNO5/c1-11(2,3)18-10(15)14-9-7(13)5-4-6-8(9)19-12(16)17/h4-6,16-17H,1-3H3,(H,14,15)
InChIKeyGPJOUBPVRFKMCI-UHFFFAOYSA-N
MW271.05 g/mol
LogP1.52
Rot. Bonds3

About [3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid

[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid (PubChem CID 142785528) has the molecular formula C11H15BFNO5 and a molecular weight of 271.05 g/mol. Its IUPAC name is [3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid.

Molecular Properties

Compound Name[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid
PubChem CID142785528
Molecular FormulaC11H15BFNO5
Molecular Weight271.05 g/mol
Exact Mass271.10
IUPAC Name[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid
SMILESCC(C)(C)OC(=O)Nc1c(F)cccc1OB(O)O
InChIInChI=1S/C11H15BFNO5/c1-11(2,3)18-10(15)14-9-7(13)5-4-6-8(9)19-12(16)17/h4-6,16-17H,1-3H3,(H,14,15)
InChIKeyGPJOUBPVRFKMCI-UHFFFAOYSA-N
XLogP1.52
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.05
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(2-amino-6-fluorophenyl)carbamate
CID 10082408
tert-butyl N-(2-ethyl-6-fluorophenyl)carbamate
CID 153485690
methyl 3-[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propanoate
CID 175150154
tert-butyl N-[2-fluoro-6-(2-methylpropanoyl)phenyl]carbamate
CID 11242993
tert-butyl N-(3,6-difluoro-2-formylphenyl)carbamate
CID 118996744
(2-fluorophenoxy)boronic acid
CID 22237831
tert-butyl N-(3-amino-6-fluoro-2-hydroxyphenyl)carbamate
CID 135394494
tert-butyl N-(3-fluoro-2-methoxyphenyl)carbamate
CID 121232357
tert-butyl N-[2-[(2,6-difluorophenyl)carbamothioylamino]ethyl]carbamate
CID 84554082
tert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate
CID 106707000
tert-butyl N-(2-ethynyl-3-fluorophenyl)carbamate
CID 162422240
tert-butyl N-(2-fluoro-3-methoxyphenyl)carbamate;molecular hydrogen
CID 158506120

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid?
The IUPAC name of [3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid (CID 142785528) is [3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid.
What is the SMILES notation for [3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid?
The canonical SMILES for [3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid is CC(C)(C)OC(=O)Nc1c(F)cccc1OB(O)O.
What is the InChIKey of [3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid?
The InChIKey is GPJOUBPVRFKMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BFNO5/c1-11(2,3)18-10(15)14-9-7(13)5-4-6-8(9)19-12(16)17/h4-6,16-17H,1-3H3,(H,14,15).
What are the key properties of [3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid?
[3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid has a molecular weight of 271.05 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]boronic acid is sourced from PubChem (CID 142785528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).