1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one

C15H20FNO4S — CID 134373870

IUPAC1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCC(C)(CO)C(=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO4S/c1-15(2,10-18)14(19)17-8-7-13(9-17)22(20,21)12-5-3-11(16)4-6-12/h3-6,13,18H,7-10H2,1-2H3
InChIKeyVTHRXXKEACMYGN-UHFFFAOYSA-N
MW329.39 g/mol
LogP1.22
Rot. Bonds4

About 1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one

1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one (PubChem CID 134373870) has the molecular formula C15H20FNO4S and a molecular weight of 329.39 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
PubChem CID134373870
Molecular FormulaC15H20FNO4S
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC Name1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
SMILESCC(C)(CO)C(=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO4S/c1-15(2,10-18)14(19)17-8-7-13(9-17)22(20,21)12-5-3-11(16)4-6-12/h3-6,13,18H,7-10H2,1-2H3
InChIKeyVTHRXXKEACMYGN-UHFFFAOYSA-N
XLogP1.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one (CID 134373870) is 1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one is CC(C)(CO)C(=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
The InChIKey is VTHRXXKEACMYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4S/c1-15(2,10-18)14(19)17-8-7-13(9-17)22(20,21)12-5-3-11(16)4-6-12/h3-6,13,18H,7-10H2,1-2H3.
What are the key properties of 1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one?
1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one has a molecular weight of 329.39 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one is sourced from PubChem (CID 134373870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).