(2S)-1-benzyl-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one

C22H22FNO3 — CID 1284533

IUPAC(2S)-1-benzyl-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCC(C)(C)C(=O)C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H22FNO3/c1-22(2,3)20(26)17-18(15-9-11-16(23)12-10-15)24(21(27)19(17)25)13-14-7-5-4-6-8-14/h4-12,18,25H,13H2,1-3H3/t18-/m0/s1
InChIKeyAEDCPKIYMWBBQB-SFHVURJKSA-N
MW367.42 g/mol
LogP4.34
Rot. Bonds4

About (2S)-1-benzyl-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one

(2S)-1-benzyl-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 1284533) has the molecular formula C22H22FNO3 and a molecular weight of 367.42 g/mol. Its IUPAC name is (2S)-1-benzyl-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-1-benzyl-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID1284533
Molecular FormulaC22H22FNO3
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Name(2S)-1-benzyl-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCC(C)(C)C(=O)C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H22FNO3/c1-22(2,3)20(26)17-18(15-9-11-16(23)12-10-15)24(21(27)19(17)25)13-14-7-5-4-6-8-14/h4-12,18,25H,13H2,1-3H3/t18-/m0/s1
InChIKeyAEDCPKIYMWBBQB-SFHVURJKSA-N
XLogP4.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
CID 108691650
(2R)-1-benzyl-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 981031
3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108643422
1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-methylpropanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108640971
(2S)-1-benzyl-2,3-bis(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 94073481
(2R)-1-benzyl-2,3-bis(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 94073480
1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108583313
3-acetyl-1-benzyl-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 22725660
2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108694818
1-benzyl-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 4735711
1-benzyl-3-(4-fluorophenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 45031889
3-acetyl-1-[(3,5-dichlorophenyl)methyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 10294013

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of (2S)-1-benzyl-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one (CID 1284533) is (2S)-1-benzyl-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-1-benzyl-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for (2S)-1-benzyl-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one is CC(C)(C)C(=O)C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of (2S)-1-benzyl-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is AEDCPKIYMWBBQB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22FNO3/c1-22(2,3)20(26)17-18(15-9-11-16(23)12-10-15)24(21(27)19(17)25)13-14-7-5-4-6-8-14/h4-12,18,25H,13H2,1-3H3/t18-/m0/s1.
What are the key properties of (2S)-1-benzyl-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
(2S)-1-benzyl-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 367.42 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 1284533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).