[5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate

C11H14FNO3S — CID 123923190

IUPAC[5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CNC(c2cccc(F)c2)C1
InChIInChI=1S/C11H14FNO3S/c1-17(14,15)16-10-6-11(13-7-10)8-3-2-4-9(12)5-8/h2-5,10-11,13H,6-7H2,1H3
InChIKeyVUPODWRROIELHT-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.20
Rot. Bonds3

About [5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate

[5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate (PubChem CID 123923190) has the molecular formula C11H14FNO3S and a molecular weight of 259.30 g/mol. Its IUPAC name is [5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate
PubChem CID123923190
Molecular FormulaC11H14FNO3S
Molecular Weight259.30 g/mol
Exact Mass259.07
IUPAC Name[5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CNC(c2cccc(F)c2)C1
InChIInChI=1S/C11H14FNO3S/c1-17(14,15)16-10-6-11(13-7-10)8-3-2-4-9(12)5-8/h2-5,10-11,13H,6-7H2,1H3
InChIKeyVUPODWRROIELHT-UHFFFAOYSA-N
XLogP1.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate (CID 123923190) is [5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate is CS(=O)(=O)OC1CNC(c2cccc(F)c2)C1.
What is the InChIKey of [5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate?
The InChIKey is VUPODWRROIELHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3S/c1-17(14,15)16-10-6-11(13-7-10)8-3-2-4-9(12)5-8/h2-5,10-11,13H,6-7H2,1H3.
What are the key properties of [5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate?
[5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate has a molecular weight of 259.30 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-fluorophenyl)pyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 123923190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).