[2-(cyclopropylmethoxy)-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C16H24BFO4 — CID 121005344

IUPAC[2-(cyclopropylmethoxy)-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cc(F)ccc1OCC1CC1
InChIInChI=1S/C16H24BFO4/c1-15(2,19)16(3,4)22-17(20)13-9-12(18)7-8-14(13)21-10-11-5-6-11/h7-9,11,19-20H,5-6,10H2,1-4H3
InChIKeyGXXILSOGHAMFGB-UHFFFAOYSA-N
MW310.17 g/mol
LogP1.87
Rot. Bonds7

About [2-(cyclopropylmethoxy)-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

[2-(cyclopropylmethoxy)-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 121005344) has the molecular formula C16H24BFO4 and a molecular weight of 310.17 g/mol. Its IUPAC name is [2-(cyclopropylmethoxy)-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name[2-(cyclopropylmethoxy)-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID121005344
Molecular FormulaC16H24BFO4
Molecular Weight310.17 g/mol
Exact Mass310.18
IUPAC Name[2-(cyclopropylmethoxy)-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1cc(F)ccc1OCC1CC1
InChIInChI=1S/C16H24BFO4/c1-15(2,19)16(3,4)22-17(20)13-9-12(18)7-8-14(13)21-10-11-5-6-11/h7-9,11,19-20H,5-6,10H2,1-4H3
InChIKeyGXXILSOGHAMFGB-UHFFFAOYSA-N
XLogP1.87
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclopropylmethoxymethoxy)-5-fluorophenyl]boronic acid
CID 106929966
2-[2-(cyclobutylmethoxy)-5-fluorophenyl]propan-2-ol
CID 84700745
N-[[2-(cyclopropylmethoxy)-5-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 107696527
[5-fluoro-2-[[(3R)-oxolan-3-yl]methoxy]phenyl]boronic acid
CID 99773305
(1S)-1-[2-(cyclopropylmethoxy)-4-fluorophenyl]ethanol
CID 78932472
[2-(cyclopropylmethoxy)-5-methylphenyl]boronic acid
CID 43560577
(2-bromo-5-fluoro-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 51358216
2-(cyclopropylmethoxy)-4-fluoro-1-methylbenzene;propane
CID 162532018
1-[(4-butylcyclohexyl)methoxy]-2,4-difluorobenzene
CID 67806514
[4-fluoro-2-(propylaminomethyl)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 75492942
2-(cyclopropylmethoxy)-4-fluoro-1-propan-2-ylbenzene
CID 145227609
2-[5-chloro-2-(cyclopropylmethoxy)phenyl]propan-2-ol
CID 84702232

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylmethoxy)-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of [2-(cyclopropylmethoxy)-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 121005344) is [2-(cyclopropylmethoxy)-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for [2-(cyclopropylmethoxy)-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for [2-(cyclopropylmethoxy)-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)c1cc(F)ccc1OCC1CC1.
What is the InChIKey of [2-(cyclopropylmethoxy)-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is GXXILSOGHAMFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BFO4/c1-15(2,19)16(3,4)22-17(20)13-9-12(18)7-8-14(13)21-10-11-5-6-11/h7-9,11,19-20H,5-6,10H2,1-4H3.
What are the key properties of [2-(cyclopropylmethoxy)-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
[2-(cyclopropylmethoxy)-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 310.17 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylmethoxy)-5-fluorophenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 121005344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).