3-[(3S,4R)-1-ethyl-4-fluoropyrrolidin-3-yl]-4-hydroxy-1,3-thiazol-2-one

C9H13FN2O2S — CID 123893907

IUPAC3-[(3S,4R)-1-ethyl-4-fluoropyrrolidin-3-yl]-4-hydroxy-1,3-thiazol-2-one
SMILESCCN1C[C@@H](F)[C@@H](n2c(O)csc2=O)C1
InChIInChI=1S/C9H13FN2O2S/c1-2-11-3-6(10)7(4-11)12-8(13)5-15-9(12)14/h5-7,13H,2-4H2,1H3/t6-,7+/m1/s1
InChIKeyLNUZWNJHJXCDAN-RQJHMYQMSA-N
MW232.28 g/mol
LogP0.83
Rot. Bonds2

About 3-[(3S,4R)-1-ethyl-4-fluoropyrrolidin-3-yl]-4-hydroxy-1,3-thiazol-2-one

3-[(3S,4R)-1-ethyl-4-fluoropyrrolidin-3-yl]-4-hydroxy-1,3-thiazol-2-one (PubChem CID 123893907) has the molecular formula C9H13FN2O2S and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-[(3S,4R)-1-ethyl-4-fluoropyrrolidin-3-yl]-4-hydroxy-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[(3S,4R)-1-ethyl-4-fluoropyrrolidin-3-yl]-4-hydroxy-1,3-thiazol-2-one
PubChem CID123893907
Molecular FormulaC9H13FN2O2S
Molecular Weight232.28 g/mol
Exact Mass232.07
IUPAC Name3-[(3S,4R)-1-ethyl-4-fluoropyrrolidin-3-yl]-4-hydroxy-1,3-thiazol-2-one
SMILESCCN1C[C@@H](F)[C@@H](n2c(O)csc2=O)C1
InChIInChI=1S/C9H13FN2O2S/c1-2-11-3-6(10)7(4-11)12-8(13)5-15-9(12)14/h5-7,13H,2-4H2,1H3/t6-,7+/m1/s1
InChIKeyLNUZWNJHJXCDAN-RQJHMYQMSA-N
XLogP0.83
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methyl]-4-hydroxy-1,3-thiazol-2-one
CID 123141073
3-[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-4-hydroxy-1,3-thiazol-2-one
CID 123769253
4-Hydroxy-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-one
CID 123391370
4-hydroxy-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1,3-thiazol-2-one
CID 123417430
4-Hydroxy-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-thiazol-2-one
CID 123909145

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-ethyl-4-fluoropyrrolidin-3-yl]-4-hydroxy-1,3-thiazol-2-one?
The IUPAC name of 3-[(3S,4R)-1-ethyl-4-fluoropyrrolidin-3-yl]-4-hydroxy-1,3-thiazol-2-one (CID 123893907) is 3-[(3S,4R)-1-ethyl-4-fluoropyrrolidin-3-yl]-4-hydroxy-1,3-thiazol-2-one.
What is the SMILES notation for 3-[(3S,4R)-1-ethyl-4-fluoropyrrolidin-3-yl]-4-hydroxy-1,3-thiazol-2-one?
The canonical SMILES for 3-[(3S,4R)-1-ethyl-4-fluoropyrrolidin-3-yl]-4-hydroxy-1,3-thiazol-2-one is CCN1C[C@@H](F)[C@@H](n2c(O)csc2=O)C1.
What is the InChIKey of 3-[(3S,4R)-1-ethyl-4-fluoropyrrolidin-3-yl]-4-hydroxy-1,3-thiazol-2-one?
The InChIKey is LNUZWNJHJXCDAN-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H13FN2O2S/c1-2-11-3-6(10)7(4-11)12-8(13)5-15-9(12)14/h5-7,13H,2-4H2,1H3/t6-,7+/m1/s1.
What are the key properties of 3-[(3S,4R)-1-ethyl-4-fluoropyrrolidin-3-yl]-4-hydroxy-1,3-thiazol-2-one?
3-[(3S,4R)-1-ethyl-4-fluoropyrrolidin-3-yl]-4-hydroxy-1,3-thiazol-2-one has a molecular weight of 232.28 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-ethyl-4-fluoropyrrolidin-3-yl]-4-hydroxy-1,3-thiazol-2-one is sourced from PubChem (CID 123893907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).