4-[(2S,3S,4S)-2-ethyl-3-hydroxy-4-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C15H15F3N2O2 — CID 59556955

IUPAC4-[(2S,3S,4S)-2-ethyl-3-hydroxy-4-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC[C@H]1[C@@H](O)[C@H](C)C(=O)N1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C15H15F3N2O2/c1-3-12-13(21)8(2)14(22)20(12)10-5-4-9(7-19)11(6-10)15(16,17)18/h4-6,8,12-13,21H,3H2,1-2H3/t8-,12-,13-/m0/s1
InChIKeyHIPWNVHWOIUICW-HJIKLVIJSA-N
MW312.29 g/mol
LogP2.70
Rot. Bonds2

About 4-[(2S,3S,4S)-2-ethyl-3-hydroxy-4-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[(2S,3S,4S)-2-ethyl-3-hydroxy-4-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59556955) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is 4-[(2S,3S,4S)-2-ethyl-3-hydroxy-4-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2S,3S,4S)-2-ethyl-3-hydroxy-4-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59556955
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Name4-[(2S,3S,4S)-2-ethyl-3-hydroxy-4-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC[C@H]1[C@@H](O)[C@H](C)C(=O)N1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C15H15F3N2O2/c1-3-12-13(21)8(2)14(22)20(12)10-5-4-9(7-19)11(6-10)15(16,17)18/h4-6,8,12-13,21H,3H2,1-2H3/t8-,12-,13-/m0/s1
InChIKeyHIPWNVHWOIUICW-HJIKLVIJSA-N
XLogP2.70
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S,4S)-2-ethyl-3-hydroxy-4-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2S,3S,4S)-2-ethyl-3-hydroxy-4-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 59556955) is 4-[(2S,3S,4S)-2-ethyl-3-hydroxy-4-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2S,3S,4S)-2-ethyl-3-hydroxy-4-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2S,3S,4S)-2-ethyl-3-hydroxy-4-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC[C@H]1[C@@H](O)[C@H](C)C(=O)N1c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(2S,3S,4S)-2-ethyl-3-hydroxy-4-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is HIPWNVHWOIUICW-HJIKLVIJSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c1-3-12-13(21)8(2)14(22)20(12)10-5-4-9(7-19)11(6-10)15(16,17)18/h4-6,8,12-13,21H,3H2,1-2H3/t8-,12-,13-/m0/s1.
What are the key properties of 4-[(2S,3S,4S)-2-ethyl-3-hydroxy-4-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2S,3S,4S)-2-ethyl-3-hydroxy-4-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 312.29 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S,4S)-2-ethyl-3-hydroxy-4-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59556955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).