(2S)-3-acetyl-1-[(2S)-2-ethylhexyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one

C20H26FNO3 — CID 7306161

IUPAC(2S)-3-acetyl-1-[(2S)-2-ethylhexyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1F
InChIInChI=1S/C20H26FNO3/c1-4-6-9-14(5-2)12-22-18(15-10-7-8-11-16(15)21)17(13(3)23)19(24)20(22)25/h7-8,10-11,14,18,24H,4-6,9,12H2,1-3H3/t14-,18+/m0/s1
InChIKeyNKJVEYAMPMBTSL-KBXCAEBGSA-N
MW347.43 g/mol
LogP4.33
Rot. Bonds8

About (2S)-3-acetyl-1-[(2S)-2-ethylhexyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one

(2S)-3-acetyl-1-[(2S)-2-ethylhexyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 7306161) has the molecular formula C20H26FNO3 and a molecular weight of 347.43 g/mol. Its IUPAC name is (2S)-3-acetyl-1-[(2S)-2-ethylhexyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-1-[(2S)-2-ethylhexyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID7306161
Molecular FormulaC20H26FNO3
Molecular Weight347.43 g/mol
Exact Mass347.19
IUPAC Name(2S)-3-acetyl-1-[(2S)-2-ethylhexyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1F
InChIInChI=1S/C20H26FNO3/c1-4-6-9-14(5-2)12-22-18(15-10-7-8-11-16(15)21)17(13(3)23)19(24)20(22)25/h7-8,10-11,14,18,24H,4-6,9,12H2,1-3H3/t14-,18+/m0/s1
InChIKeyNKJVEYAMPMBTSL-KBXCAEBGSA-N
XLogP4.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-1-[(2S)-2-ethylhexyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-1-[(2S)-2-ethylhexyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one (CID 7306161) is (2S)-3-acetyl-1-[(2S)-2-ethylhexyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-1-[(2S)-2-ethylhexyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-1-[(2S)-2-ethylhexyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one is CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1F.
What is the InChIKey of (2S)-3-acetyl-1-[(2S)-2-ethylhexyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is NKJVEYAMPMBTSL-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H26FNO3/c1-4-6-9-14(5-2)12-22-18(15-10-7-8-11-16(15)21)17(13(3)23)19(24)20(22)25/h7-8,10-11,14,18,24H,4-6,9,12H2,1-3H3/t14-,18+/m0/s1.
What are the key properties of (2S)-3-acetyl-1-[(2S)-2-ethylhexyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
(2S)-3-acetyl-1-[(2S)-2-ethylhexyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 347.43 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-1-[(2S)-2-ethylhexyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 7306161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).