3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol

C13H24F2N2O3S — CID 110108991

IUPAC3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol
SMILESCCCS(=O)(=O)N1CCC(O)(CN2CCC(F)(F)CC2)C1
InChIInChI=1S/C13H24F2N2O3S/c1-2-9-21(19,20)17-8-3-12(18,11-17)10-16-6-4-13(14,15)5-7-16/h18H,2-11H2,1H3
InChIKeyTUCRGGVGGQKFNB-UHFFFAOYSA-N
MW326.41 g/mol
LogP0.89
Rot. Bonds5

About 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol

3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol (PubChem CID 110108991) has the molecular formula C13H24F2N2O3S and a molecular weight of 326.41 g/mol. Its IUPAC name is 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol
PubChem CID110108991
Molecular FormulaC13H24F2N2O3S
Molecular Weight326.41 g/mol
Exact Mass326.15
IUPAC Name3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol
SMILESCCCS(=O)(=O)N1CCC(O)(CN2CCC(F)(F)CC2)C1
InChIInChI=1S/C13H24F2N2O3S/c1-2-9-21(19,20)17-8-3-12(18,11-17)10-16-6-4-13(14,15)5-7-16/h18H,2-11H2,1H3
InChIKeyTUCRGGVGGQKFNB-UHFFFAOYSA-N
XLogP0.89
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol?
The IUPAC name of 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol (CID 110108991) is 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol.
What is the SMILES notation for 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol?
The canonical SMILES for 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol is CCCS(=O)(=O)N1CCC(O)(CN2CCC(F)(F)CC2)C1.
What is the InChIKey of 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol?
The InChIKey is TUCRGGVGGQKFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2N2O3S/c1-2-9-21(19,20)17-8-3-12(18,11-17)10-16-6-4-13(14,15)5-7-16/h18H,2-11H2,1H3.
What are the key properties of 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol?
3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol has a molecular weight of 326.41 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol is sourced from PubChem (CID 110108991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).