4-[(4R,5S)-5-ethyl-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile

C14H13F3N2O2 — CID 59556947

IUPAC4-[(4R,5S)-5-ethyl-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile
SMILESCC[C@H]1[C@@H](O)C(F)(F)C(=O)N1c1ccc(C#N)c(F)c1C
InChIInChI=1S/C14H13F3N2O2/c1-3-9-12(20)14(16,17)13(21)19(9)10-5-4-8(6-18)11(15)7(10)2/h4-5,9,12,20H,3H2,1-2H3/t9-,12+/m0/s1
InChIKeyYRXYSXLLNWBCJA-JOYOIKCWSA-N
MW298.26 g/mol
LogP2.13
Rot. Bonds2

About 4-[(4R,5S)-5-ethyl-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile

4-[(4R,5S)-5-ethyl-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile (PubChem CID 59556947) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 4-[(4R,5S)-5-ethyl-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(4R,5S)-5-ethyl-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile
PubChem CID59556947
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name4-[(4R,5S)-5-ethyl-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile
SMILESCC[C@H]1[C@@H](O)C(F)(F)C(=O)N1c1ccc(C#N)c(F)c1C
InChIInChI=1S/C14H13F3N2O2/c1-3-9-12(20)14(16,17)13(21)19(9)10-5-4-8(6-18)11(15)7(10)2/h4-5,9,12,20H,3H2,1-2H3/t9-,12+/m0/s1
InChIKeyYRXYSXLLNWBCJA-JOYOIKCWSA-N
XLogP2.13
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5S)-5-ethyl-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile?
The IUPAC name of 4-[(4R,5S)-5-ethyl-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile (CID 59556947) is 4-[(4R,5S)-5-ethyl-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile.
What is the SMILES notation for 4-[(4R,5S)-5-ethyl-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile?
The canonical SMILES for 4-[(4R,5S)-5-ethyl-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile is CC[C@H]1[C@@H](O)C(F)(F)C(=O)N1c1ccc(C#N)c(F)c1C.
What is the InChIKey of 4-[(4R,5S)-5-ethyl-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile?
The InChIKey is YRXYSXLLNWBCJA-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-3-9-12(20)14(16,17)13(21)19(9)10-5-4-8(6-18)11(15)7(10)2/h4-5,9,12,20H,3H2,1-2H3/t9-,12+/m0/s1.
What are the key properties of 4-[(4R,5S)-5-ethyl-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile?
4-[(4R,5S)-5-ethyl-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile has a molecular weight of 298.26 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5S)-5-ethyl-3,3-difluoro-4-hydroxy-2-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile is sourced from PubChem (CID 59556947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).