(2S)-3-acetyl-1-(2-bromoethyl)-2-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one

C14H13BrFNO3 — CID 7306591

IUPAC(2S)-3-acetyl-1-(2-bromoethyl)-2-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCBr)[C@H]1c1cccc(F)c1
InChIInChI=1S/C14H13BrFNO3/c1-8(18)11-12(9-3-2-4-10(16)7-9)17(6-5-15)14(20)13(11)19/h2-4,7,12,19H,5-6H2,1H3/t12-/m0/s1
InChIKeyWTIHNLXXNITLCW-LBPRGKRZSA-N
MW342.16 g/mol
LogP2.51
Rot. Bonds4

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

(2S)-3-acetyl-1-(2-bromoethyl)-2-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 7306591) has the molecular formula C14H13BrFNO3 and a molecular weight of 342.16 g/mol. Its IUPAC name is (2S)-3-acetyl-1-(2-bromoethyl)-2-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-1-(2-bromoethyl)-2-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID7306591
Molecular FormulaC14H13BrFNO3
Molecular Weight342.16 g/mol
Exact Mass341.01
IUPAC Name(2S)-3-acetyl-1-(2-bromoethyl)-2-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCBr)[C@H]1c1cccc(F)c1
InChIInChI=1S/C14H13BrFNO3/c1-8(18)11-12(9-3-2-4-10(16)7-9)17(6-5-15)14(20)13(11)19/h2-4,7,12,19H,5-6H2,1H3/t12-/m0/s1
InChIKeyWTIHNLXXNITLCW-LBPRGKRZSA-N
XLogP2.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 6942304
3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one
CID 567238
(2R)-3-acetyl-1-[(2S)-2-aminopropyl]-2-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1496513
(2R)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
CID 981224
3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one
CID 3655748
(2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 1423095
methyl (3S)-4-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]-3-phenylbutanoate
CID 1496325
3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 3259665
(2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 7385645
3-acetyl-1-(2-aminoethyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 583186
3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 2868300
3-[3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 3140879

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-1-(2-bromoethyl)-2-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-1-(2-bromoethyl)-2-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one (CID 7306591) is (2S)-3-acetyl-1-(2-bromoethyl)-2-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-1-(2-bromoethyl)-2-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-1-(2-bromoethyl)-2-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(CCBr)[C@H]1c1cccc(F)c1.
What is the InChIKey of (2S)-3-acetyl-1-(2-bromoethyl)-2-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is WTIHNLXXNITLCW-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H13BrFNO3/c1-8(18)11-12(9-3-2-4-10(16)7-9)17(6-5-15)14(20)13(11)19/h2-4,7,12,19H,5-6H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-3-acetyl-1-(2-bromoethyl)-2-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
(2S)-3-acetyl-1-(2-bromoethyl)-2-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 342.16 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-1-(2-bromoethyl)-2-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 7306591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).