(1S)-2,2,2-trifluoro-1-[(2R)-1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol

C12H22F3NO3S — CID 129374068

IUPAC(1S)-2,2,2-trifluoro-1-[(2R)-1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol
SMILESCC(C)S(=O)(=O)CCCN1CCC[C@@H]1[C@H](O)C(F)(F)F
InChIInChI=1S/C12H22F3NO3S/c1-9(2)20(18,19)8-4-7-16-6-3-5-10(16)11(17)12(13,14)15/h9-11,17H,3-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyZLWOBWFOKXZNQN-MNOVXSKESA-N
MW317.37 g/mol
LogP1.59
Rot. Bonds6

About (1S)-2,2,2-trifluoro-1-[(2R)-1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol

(1S)-2,2,2-trifluoro-1-[(2R)-1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol (PubChem CID 129374068) has the molecular formula C12H22F3NO3S and a molecular weight of 317.37 g/mol. Its IUPAC name is (1S)-2,2,2-trifluoro-1-[(2R)-1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-2,2,2-trifluoro-1-[(2R)-1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol
PubChem CID129374068
Molecular FormulaC12H22F3NO3S
Molecular Weight317.37 g/mol
Exact Mass317.13
IUPAC Name(1S)-2,2,2-trifluoro-1-[(2R)-1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol
SMILESCC(C)S(=O)(=O)CCCN1CCC[C@@H]1[C@H](O)C(F)(F)F
InChIInChI=1S/C12H22F3NO3S/c1-9(2)20(18,19)8-4-7-16-6-3-5-10(16)11(17)12(13,14)15/h9-11,17H,3-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyZLWOBWFOKXZNQN-MNOVXSKESA-N
XLogP1.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-2,2,2-trifluoro-1-[(2R)-1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol with MolForge

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Related Compounds

(3R,5R)-1-tert-butyl-5-[3-(4,4,4-trifluorobutylsulfonyl)propyl]pyrrolidin-3-ol
CID 117927785
1,1-Dioxo-4-[propyl(2,2,2-trifluoroethyl)amino]thiolan-3-ol
CID 55008781
1,1-Dioxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]thiolan-3-ol
CID 55008828
2,2,2-Trifluoro-1-[1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol
CID 86779029
(1R)-2,2,2-trifluoro-1-[(2R)-1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol
CID 99848813
(1R)-2,2,2-trifluoro-1-[(2S)-1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol
CID 99848814
(1S)-2,2,2-trifluoro-1-[(2S)-1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol
CID 129374069
[(2S,4S)-4-fluoro-1-(2-methyl-3-methylsulfonylpropyl)pyrrolidin-2-yl]methanol
CID 136581884
(2-Fluoro-8,8-dioxo-8lambda6-thia-5-azoniaspiro[4.5]decan-4-yl)methanol
CID 138007971
[(2S,4S)-2-fluoro-8,8-dioxo-8lambda6-thia-5-azoniaspiro[4.5]decan-4-yl]methanol
CID 138046100
(4S)-3-{[(1R,2R)-2-fluorocyclopentyl](methyl)amino}-4-hydroxy-1lambda6-thiolane-1,1-dione
CID 168021300
(4S)-3-{[(1R,2R)-2-fluorocyclohexyl](methyl)amino}-4-hydroxy-1lambda6-thiolane-1,1-dione
CID 168021319

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,2-trifluoro-1-[(2R)-1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol?
The IUPAC name of (1S)-2,2,2-trifluoro-1-[(2R)-1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol (CID 129374068) is (1S)-2,2,2-trifluoro-1-[(2R)-1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol.
What is the SMILES notation for (1S)-2,2,2-trifluoro-1-[(2R)-1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol?
The canonical SMILES for (1S)-2,2,2-trifluoro-1-[(2R)-1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol is CC(C)S(=O)(=O)CCCN1CCC[C@@H]1[C@H](O)C(F)(F)F.
What is the InChIKey of (1S)-2,2,2-trifluoro-1-[(2R)-1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol?
The InChIKey is ZLWOBWFOKXZNQN-MNOVXSKESA-N. The full InChI is InChI=1S/C12H22F3NO3S/c1-9(2)20(18,19)8-4-7-16-6-3-5-10(16)11(17)12(13,14)15/h9-11,17H,3-8H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (1S)-2,2,2-trifluoro-1-[(2R)-1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol?
(1S)-2,2,2-trifluoro-1-[(2R)-1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol has a molecular weight of 317.37 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,2-trifluoro-1-[(2R)-1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol is sourced from PubChem (CID 129374068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).