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

C12H22F2N2O3S — CID 110108990

IUPAC3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylsulfonylpyrrolidin-3-ol
SMILESCCS(=O)(=O)N1CCC(O)(CN2CCC(F)(F)CC2)C1
InChIInChI=1S/C12H22F2N2O3S/c1-2-20(18,19)16-8-3-11(17,10-16)9-15-6-4-12(13,14)5-7-15/h17H,2-10H2,1H3
InChIKeyXGDOTELOHGXQNF-UHFFFAOYSA-N
MW312.38 g/mol
LogP0.50
Rot. Bonds4

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

3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylsulfonylpyrrolidin-3-ol (PubChem CID 110108990) has the molecular formula C12H22F2N2O3S and a molecular weight of 312.38 g/mol. Its IUPAC name is 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylsulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylsulfonylpyrrolidin-3-ol
PubChem CID110108990
Molecular FormulaC12H22F2N2O3S
Molecular Weight312.38 g/mol
Exact Mass312.13
IUPAC Name3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylsulfonylpyrrolidin-3-ol
SMILESCCS(=O)(=O)N1CCC(O)(CN2CCC(F)(F)CC2)C1
InChIInChI=1S/C12H22F2N2O3S/c1-2-20(18,19)16-8-3-11(17,10-16)9-15-6-4-12(13,14)5-7-15/h17H,2-10H2,1H3
InChIKeyXGDOTELOHGXQNF-UHFFFAOYSA-N
XLogP0.50
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 50.50
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-ethylsulfonylpyrrolidin-3-ol?
The IUPAC name of 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylsulfonylpyrrolidin-3-ol (CID 110108990) is 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylsulfonylpyrrolidin-3-ol.
What is the SMILES notation for 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylsulfonylpyrrolidin-3-ol?
The canonical SMILES for 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylsulfonylpyrrolidin-3-ol is CCS(=O)(=O)N1CCC(O)(CN2CCC(F)(F)CC2)C1.
What is the InChIKey of 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylsulfonylpyrrolidin-3-ol?
The InChIKey is XGDOTELOHGXQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N2O3S/c1-2-20(18,19)16-8-3-11(17,10-16)9-15-6-4-12(13,14)5-7-15/h17H,2-10H2,1H3.
What are the key properties of 3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylsulfonylpyrrolidin-3-ol?
3-[(4,4-difluoropiperidin-1-yl)methyl]-1-ethylsulfonylpyrrolidin-3-ol has a molecular weight of 312.38 g/mol, XLogP of 0.50, 4 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-ethylsulfonylpyrrolidin-3-ol is sourced from PubChem (CID 110108990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).