(2-oxo-2-pyrrolidin-1-ylethyl) 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate

C14H17F3N2O4S — CID 47087425

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate
SMILESCc1csc(C(O)(CC(=O)OCC(=O)N2CCCC2)C(F)(F)F)n1
InChIInChI=1S/C14H17F3N2O4S/c1-9-8-24-12(18-9)13(22,14(15,16)17)6-11(21)23-7-10(20)19-4-2-3-5-19/h8,22H,2-7H2,1H3
InChIKeyWQCFYKCDOBLGQG-UHFFFAOYSA-N
MW366.36 g/mol
LogP1.76
Rot. Bonds5

About (2-oxo-2-pyrrolidin-1-ylethyl) 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate

(2-oxo-2-pyrrolidin-1-ylethyl) 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate (PubChem CID 47087425) has the molecular formula C14H17F3N2O4S and a molecular weight of 366.36 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate
PubChem CID47087425
Molecular FormulaC14H17F3N2O4S
Molecular Weight366.36 g/mol
Exact Mass366.09
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate
SMILESCc1csc(C(O)(CC(=O)OCC(=O)N2CCCC2)C(F)(F)F)n1
InChIInChI=1S/C14H17F3N2O4S/c1-9-8-24-12(18-9)13(22,14(15,16)17)6-11(21)23-7-10(20)19-4-2-3-5-19/h8,22H,2-7H2,1H3
InChIKeyWQCFYKCDOBLGQG-UHFFFAOYSA-N
XLogP1.76
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[Bis(2-cyanoethyl)amino]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate
CID 47087423
1-(2,6-Dimethylmorpholin-4-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 47800889
4,4,4-Trifluoro-3-hydroxy-1-(2-methylmorpholin-4-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 47803848
4-[4,4,4-Trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]morpholine-2-carboxamide
CID 49416804
Ethyl 2-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoate
CID 51128887
(2-oxo-2-pyrrolidin-1-ylethyl) (3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate
CID 52498710
(2-oxo-2-pyrrolidin-1-ylethyl) (3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate
CID 52498711
ethyl (2R)-2-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoate
CID 52511339
ethyl (2S)-2-[[(3S)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoate
CID 52511340
ethyl (2R)-2-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoate
CID 52511341
ethyl (2S)-2-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]propanoate
CID 52511342
(3R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 52535740

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate (CID 47087425) is (2-oxo-2-pyrrolidin-1-ylethyl) 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate is Cc1csc(C(O)(CC(=O)OCC(=O)N2CCCC2)C(F)(F)F)n1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate?
The InChIKey is WQCFYKCDOBLGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4S/c1-9-8-24-12(18-9)13(22,14(15,16)17)6-11(21)23-7-10(20)19-4-2-3-5-19/h8,22H,2-7H2,1H3.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate?
(2-oxo-2-pyrrolidin-1-ylethyl) 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate has a molecular weight of 366.36 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoate is sourced from PubChem (CID 47087425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).