1-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one

C14H18FNO3S — CID 56826943

IUPAC1-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCC(c2cccc(F)c2)C1
InChIInChI=1S/C14H18FNO3S/c1-20(18,19)8-6-14(17)16-7-5-12(10-16)11-3-2-4-13(15)9-11/h2-4,9,12H,5-8,10H2,1H3
InChIKeyXUUUSSCQMRGSGZ-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.58
Rot. Bonds4

About 1-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one

1-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one (PubChem CID 56826943) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
PubChem CID56826943
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name1-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCC(c2cccc(F)c2)C1
InChIInChI=1S/C14H18FNO3S/c1-20(18,19)8-6-14(17)16-7-5-12(10-16)11-3-2-4-13(15)9-11/h2-4,9,12H,5-8,10H2,1H3
InChIKeyXUUUSSCQMRGSGZ-UHFFFAOYSA-N
XLogP1.58
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one 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 1-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one (CID 56826943) is 1-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one is CS(=O)(=O)CCC(=O)N1CCC(c2cccc(F)c2)C1.
What is the InChIKey of 1-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
The InChIKey is XUUUSSCQMRGSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-20(18,19)8-6-14(17)16-7-5-12(10-16)11-3-2-4-13(15)9-11/h2-4,9,12H,5-8,10H2,1H3.
What are the key properties of 1-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
1-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 299.37 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 56826943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).