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

C13H11F3N2O2 — CID 59556942

IUPAC4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O2/c1-7-11(19)5-12(20)18(7)9-3-2-8(6-17)10(4-9)13(14,15)16/h2-4,7,11,19H,5H2,1H3/t7-,11-/m0/s1
InChIKeyVNALDPLAHQSADD-CPCISQLKSA-N
MW284.24 g/mol
LogP2.06
Rot. Bonds1

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

4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59556942) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59556942
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O2/c1-7-11(19)5-12(20)18(7)9-3-2-8(6-17)10(4-9)13(14,15)16/h2-4,7,11,19H,5H2,1H3/t7-,11-/m0/s1
InChIKeyVNALDPLAHQSADD-CPCISQLKSA-N
XLogP2.06
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 59556942) is 4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is C[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is VNALDPLAHQSADD-CPCISQLKSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-7-11(19)5-12(20)18(7)9-3-2-8(6-17)10(4-9)13(14,15)16/h2-4,7,11,19H,5H2,1H3/t7-,11-/m0/s1.
What are the key properties of 4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 284.24 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59556942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).