[5-fluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]boronic acid

C12H17BFNO3 — CID 103537516

IUPAC[5-fluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]boronic acid
SMILESCOC1CCN(Cc2ccc(F)cc2B(O)O)C1
InChIInChI=1S/C12H17BFNO3/c1-18-11-4-5-15(8-11)7-9-2-3-10(14)6-12(9)13(16)17/h2-3,6,11,16-17H,4-5,7-8H2,1H3
InChIKeyGYIDXCLMMSXARH-UHFFFAOYSA-N
MW253.08 g/mol
LogP-0.27
Rot. Bonds4

About [5-fluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]boronic acid

[5-fluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]boronic acid (PubChem CID 103537516) has the molecular formula C12H17BFNO3 and a molecular weight of 253.08 g/mol. Its IUPAC name is [5-fluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[5-fluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]boronic acid
PubChem CID103537516
Molecular FormulaC12H17BFNO3
Molecular Weight253.08 g/mol
Exact Mass253.13
IUPAC Name[5-fluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]boronic acid
SMILESCOC1CCN(Cc2ccc(F)cc2B(O)O)C1
InChIInChI=1S/C12H17BFNO3/c1-18-11-4-5-15(8-11)7-9-2-3-10(14)6-12(9)13(16)17/h2-3,6,11,16-17H,4-5,7-8H2,1H3
InChIKeyGYIDXCLMMSXARH-UHFFFAOYSA-N
XLogP-0.27
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.08
LogP ≤ 5-0.27
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

[5-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970709
[2-[(4-tert-butylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid
CID 62091617
[2-(azepan-1-ylmethyl)-5-fluorophenyl]boronic acid
CID 54970471
[4-fluoro-2-[(4-methoxypiperidin-1-yl)methyl]phenyl]methanamine
CID 64769681
[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]boronic acid
CID 54970474
1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647740
methyl 1-[(2,5-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730829
4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline
CID 164559846
1-[(2-fluorophenyl)methyl]-3-methoxypiperidine
CID 136523280
1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 62917327
1-[(5-bromo-2-methylphenyl)methyl]-3-methoxypyrrolidine
CID 172647857
(3R)-1-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-3-methoxypyrrolidine
CID 172647888

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [5-fluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]boronic acid (CID 103537516) is [5-fluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [5-fluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [5-fluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]boronic acid is COC1CCN(Cc2ccc(F)cc2B(O)O)C1.
What is the InChIKey of [5-fluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]boronic acid?
The InChIKey is GYIDXCLMMSXARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BFNO3/c1-18-11-4-5-15(8-11)7-9-2-3-10(14)6-12(9)13(16)17/h2-3,6,11,16-17H,4-5,7-8H2,1H3.
What are the key properties of [5-fluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]boronic acid?
[5-fluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]boronic acid has a molecular weight of 253.08 g/mol, XLogP of -0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 103537516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).