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

C13H24F2N2O3S — CID 125004666

IUPAC(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol
SMILESCCCS(=O)(=O)N1CC[C@](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/t12-/m0/s1
InChIKeyTUCRGGVGGQKFNB-LBPRGKRZSA-N
MW326.41 g/mol
LogP0.89
Rot. Bonds5

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

(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol (PubChem CID 125004666) has the molecular formula C13H24F2N2O3S and a molecular weight of 326.41 g/mol. Its IUPAC name is (3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol
PubChem CID125004666
Molecular FormulaC13H24F2N2O3S
Molecular Weight326.41 g/mol
Exact Mass326.15
IUPAC Name(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol
SMILESCCCS(=O)(=O)N1CC[C@](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/t12-/m0/s1
InChIKeyTUCRGGVGGQKFNB-LBPRGKRZSA-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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Related Compounds

3-[3-(1,1-Dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-1,1,1-trifluoro-2-methylpropan-2-ol
CID 121536556
4-Methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-ol
CID 83058232
1-[(1-Methylsulfonylpiperidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 86778781
(3R)-1-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 97045268
(3R)-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 97045269
(3S)-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 100083523
(3S)-1-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 100083525
1-Propylsulfonyl-4-(trifluoromethyl)piperidin-4-ol
CID 109886326
1-Butylsulfonyl-4-(trifluoromethyl)piperidin-4-ol
CID 109886352
3-[(4,4-difluoropiperidin-1-yl)methyl]-N,N-diethyl-3-hydroxypyrrolidine-1-sulfonamide
CID 110097929
3-[(4,4-Difluoropiperidin-1-yl)methyl]-1-propan-2-ylsulfonylpyrrolidin-3-ol
CID 110098088
3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxy-N,N-dimethylpyrrolidine-1-sulfonamide
CID 110098089

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol?
The IUPAC name of (3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol (CID 125004666) is (3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol.
What is the SMILES notation for (3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol?
The canonical SMILES for (3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol is CCCS(=O)(=O)N1CC[C@](O)(CN2CCC(F)(F)CC2)C1.
What is the InChIKey of (3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol?
The InChIKey is TUCRGGVGGQKFNB-LBPRGKRZSA-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/t12-/m0/s1.
What are the key properties of (3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol?
(3S)-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 (3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1-propylsulfonylpyrrolidin-3-ol is sourced from PubChem (CID 125004666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).