1-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-propylsulfonylethanone

C16H22FNO3S — CID 71870623

IUPAC1-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-propylsulfonylethanone
SMILESCCCS(=O)(=O)CC(=O)N1CC(C)CC1c1ccccc1F
InChIInChI=1S/C16H22FNO3S/c1-3-8-22(20,21)11-16(19)18-10-12(2)9-15(18)13-6-4-5-7-14(13)17/h4-7,12,15H,3,8-11H2,1-2H3
InChIKeyAUORYOOSSUYJEC-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.56
Rot. Bonds5

About 1-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-propylsulfonylethanone

1-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-propylsulfonylethanone (PubChem CID 71870623) has the molecular formula C16H22FNO3S and a molecular weight of 327.42 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-propylsulfonylethanone.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-propylsulfonylethanone
PubChem CID71870623
Molecular FormulaC16H22FNO3S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC Name1-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-propylsulfonylethanone
SMILESCCCS(=O)(=O)CC(=O)N1CC(C)CC1c1ccccc1F
InChIInChI=1S/C16H22FNO3S/c1-3-8-22(20,21)11-16(19)18-10-12(2)9-15(18)13-6-4-5-7-14(13)17/h4-7,12,15H,3,8-11H2,1-2H3
InChIKeyAUORYOOSSUYJEC-UHFFFAOYSA-N
XLogP2.56
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-propylsulfonylethanone?
The IUPAC name of 1-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-propylsulfonylethanone (CID 71870623) is 1-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-propylsulfonylethanone.
What is the SMILES notation for 1-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-propylsulfonylethanone?
The canonical SMILES for 1-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-propylsulfonylethanone is CCCS(=O)(=O)CC(=O)N1CC(C)CC1c1ccccc1F.
What is the InChIKey of 1-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-propylsulfonylethanone?
The InChIKey is AUORYOOSSUYJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3S/c1-3-8-22(20,21)11-16(19)18-10-12(2)9-15(18)13-6-4-5-7-14(13)17/h4-7,12,15H,3,8-11H2,1-2H3.
What are the key properties of 1-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-propylsulfonylethanone?
1-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-propylsulfonylethanone has a molecular weight of 327.42 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-propylsulfonylethanone is sourced from PubChem (CID 71870623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).