[4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]boronic acid

C15H24BFN2O2 — CID 63164778

IUPAC[4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]boronic acid
SMILESCCN(CC)C1CCN(Cc2ccc(B(O)O)cc2F)C1
InChIInChI=1S/C15H24BFN2O2/c1-3-19(4-2)14-7-8-18(11-14)10-12-5-6-13(16(20)21)9-15(12)17/h5-6,9,14,20-21H,3-4,7-8,10-11H2,1-2H3
InChIKeyORUQVIBCDABOJD-UHFFFAOYSA-N
MW294.18 g/mol
LogP0.42
Rot. Bonds6

About [4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]boronic acid

[4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]boronic acid (PubChem CID 63164778) has the molecular formula C15H24BFN2O2 and a molecular weight of 294.18 g/mol. Its IUPAC name is [4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]boronic acid
PubChem CID63164778
Molecular FormulaC15H24BFN2O2
Molecular Weight294.18 g/mol
Exact Mass294.19
IUPAC Name[4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]boronic acid
SMILESCCN(CC)C1CCN(Cc2ccc(B(O)O)cc2F)C1
InChIInChI=1S/C15H24BFN2O2/c1-3-19(4-2)14-7-8-18(11-14)10-12-5-6-13(16(20)21)9-15(12)17/h5-6,9,14,20-21H,3-4,7-8,10-11H2,1-2H3
InChIKeyORUQVIBCDABOJD-UHFFFAOYSA-N
XLogP0.42
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 50.42
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

[4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-3-fluorophenyl]boronic acid
CID 63635022
2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-fluorobenzoic acid
CID 107907906
[3-fluoro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]boronic acid
CID 54970567
1-[(4-bromo-2-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 63165088
[4-(8-azaspiro[4.5]decan-8-ylmethyl)-3-fluorophenyl]boronic acid
CID 63158975
4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid
CID 63164030
[4-fluoro-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]boronic acid
CID 91758879
[4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]boronic acid
CID 54970476
1-[(5-amino-2-chlorophenyl)methyl]-N,N-diethylpyrrolidin-3-amine
CID 63171749
1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 63166063
[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-fluorophenyl]boronic acid
CID 91759296
[4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorophenyl]boronic acid
CID 54980588

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]boronic acid?
The IUPAC name of [4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]boronic acid (CID 63164778) is [4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]boronic acid.
What is the SMILES notation for [4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]boronic acid?
The canonical SMILES for [4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]boronic acid is CCN(CC)C1CCN(Cc2ccc(B(O)O)cc2F)C1.
What is the InChIKey of [4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]boronic acid?
The InChIKey is ORUQVIBCDABOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BFN2O2/c1-3-19(4-2)14-7-8-18(11-14)10-12-5-6-13(16(20)21)9-15(12)17/h5-6,9,14,20-21H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of [4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]boronic acid?
[4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]boronic acid has a molecular weight of 294.18 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]boronic acid is sourced from PubChem (CID 63164778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).