2-[(4S)-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]benzonitrile

C11H8F2N2O2 — CID 68792997

IUPAC2-[(4S)-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1C[C@H](O)C(F)(F)C1=O
InChIInChI=1S/C11H8F2N2O2/c12-11(13)9(16)6-15(10(11)17)8-4-2-1-3-7(8)5-14/h1-4,9,16H,6H2/t9-/m0/s1
InChIKeyVBHUFVATWPTJFA-VIFPVBQESA-N
MW238.19 g/mol
LogP0.90
Rot. Bonds1

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

2-[(4S)-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 68792997) has the molecular formula C11H8F2N2O2 and a molecular weight of 238.19 g/mol. Its IUPAC name is 2-[(4S)-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4S)-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]benzonitrile
PubChem CID68792997
Molecular FormulaC11H8F2N2O2
Molecular Weight238.19 g/mol
Exact Mass238.06
IUPAC Name2-[(4S)-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1C[C@H](O)C(F)(F)C1=O
InChIInChI=1S/C11H8F2N2O2/c12-11(13)9(16)6-15(10(11)17)8-4-2-1-3-7(8)5-14/h1-4,9,16H,6H2/t9-/m0/s1
InChIKeyVBHUFVATWPTJFA-VIFPVBQESA-N
XLogP0.90
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694884
[1-(2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677255
1-(2-cyanophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168718987
2-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzonitrile
CID 117008949
2-[(3S)-3-hydroxypyrrolidin-1-yl]benzonitrile
CID 55252376
2-(2-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 134499580
2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile
CID 28822343
2-[2-oxo-4-(2-propylpentanoyl)piperazin-1-yl]benzonitrile
CID 70724790
N-(2-bromophenyl)-1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113191852
1-(2-cyanophenyl)-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113191847
2-(2,3-dioxopiperazin-1-yl)benzonitrile
CID 117306341
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzonitrile
CID 55139505

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-[(4S)-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]benzonitrile (CID 68792997) is 2-[(4S)-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[(4S)-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-[(4S)-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]benzonitrile is N#Cc1ccccc1N1C[C@H](O)C(F)(F)C1=O.
What is the InChIKey of 2-[(4S)-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]benzonitrile?
The InChIKey is VBHUFVATWPTJFA-VIFPVBQESA-N. The full InChI is InChI=1S/C11H8F2N2O2/c12-11(13)9(16)6-15(10(11)17)8-4-2-1-3-7(8)5-14/h1-4,9,16H,6H2/t9-/m0/s1.
What are the key properties of 2-[(4S)-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]benzonitrile?
2-[(4S)-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 238.19 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 68792997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).