[5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-fluorophenyl]boronic acid

C13H19BFNO4 — CID 103537531

IUPAC[5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-fluorophenyl]boronic acid
SMILESCOC1CN(Cc2ccc(F)c(B(O)O)c2)CC1OC
InChIInChI=1S/C13H19BFNO4/c1-19-12-7-16(8-13(12)20-2)6-9-3-4-11(15)10(5-9)14(17)18/h3-5,12-13,17-18H,6-8H2,1-2H3
InChIKeyCIGMANAVTUPNEF-UHFFFAOYSA-N
MW283.11 g/mol
LogP-0.65
Rot. Bonds5

About [5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-fluorophenyl]boronic acid

[5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-fluorophenyl]boronic acid (PubChem CID 103537531) has the molecular formula C13H19BFNO4 and a molecular weight of 283.11 g/mol. Its IUPAC name is [5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-fluorophenyl]boronic acid
PubChem CID103537531
Molecular FormulaC13H19BFNO4
Molecular Weight283.11 g/mol
Exact Mass283.14
IUPAC Name[5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-fluorophenyl]boronic acid
SMILESCOC1CN(Cc2ccc(F)c(B(O)O)c2)CC1OC
InChIInChI=1S/C13H19BFNO4/c1-19-12-7-16(8-13(12)20-2)6-9-3-4-11(15)10(5-9)14(17)18/h3-5,12-13,17-18H,6-8H2,1-2H3
InChIKeyCIGMANAVTUPNEF-UHFFFAOYSA-N
XLogP-0.65
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.11
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-fluorophenyl]boronic acid?
The IUPAC name of [5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-fluorophenyl]boronic acid (CID 103537531) is [5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-fluorophenyl]boronic acid.
What is the SMILES notation for [5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-fluorophenyl]boronic acid?
The canonical SMILES for [5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-fluorophenyl]boronic acid is COC1CN(Cc2ccc(F)c(B(O)O)c2)CC1OC.
What is the InChIKey of [5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-fluorophenyl]boronic acid?
The InChIKey is CIGMANAVTUPNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BFNO4/c1-19-12-7-16(8-13(12)20-2)6-9-3-4-11(15)10(5-9)14(17)18/h3-5,12-13,17-18H,6-8H2,1-2H3.
What are the key properties of [5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-fluorophenyl]boronic acid?
[5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-fluorophenyl]boronic acid has a molecular weight of 283.11 g/mol, XLogP of -0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-fluorophenyl]boronic acid is sourced from PubChem (CID 103537531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).