ethyl (2S)-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate

C14H14FNO4 — CID 54750809

IUPACethyl (2S)-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(C)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C14H14FNO4/c1-3-20-14(19)10-11(16(2)13(18)12(10)17)8-4-6-9(15)7-5-8/h4-7,11,17H,3H2,1-2H3/t11-/m0/s1
InChIKeyVJHXSIGYRDTPMK-NSHDSACASA-N
MW279.27 g/mol
LogP1.71
Rot. Bonds3

About ethyl (2S)-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate

ethyl (2S)-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 54750809) has the molecular formula C14H14FNO4 and a molecular weight of 279.27 g/mol. Its IUPAC name is ethyl (2S)-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID54750809
Molecular FormulaC14H14FNO4
Molecular Weight279.27 g/mol
Exact Mass279.09
IUPAC Nameethyl (2S)-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(C)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C14H14FNO4/c1-3-20-14(19)10-11(16(2)13(18)12(10)17)8-4-6-9(15)7-5-8/h4-7,11,17H,3H2,1-2H3/t11-/m0/s1
InChIKeyVJHXSIGYRDTPMK-NSHDSACASA-N
XLogP1.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-benzyl-3-hydroxy-2(5H)-oxopyrrole-4-carboxylate
CID 54677973
4-Acetyl-5-(2-fluorophenyl)-3-hydroxy-1-methyl-1,5-dihydro-2H-pyrrol-2-one
CID 610237
3-[3-Acetyl-2-(3-fluoro-phenyl)-4-hydroxy-5-oxo-2,5-dihydro-pyrrol-1-yl]-propionic acid
CID 648150
4-Acetyl-5-(3-fluoro-phenyl)-3-hydroxy-1-(3-methoxy-propyl)-1,5-dihydro-pyrrol-2-one
CID 650972
ethyl (3-acetyl-4-hydroxy-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl)acetate
CID 664969
ethyl [3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]acetate
CID 665123
ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate
CID 54737685
4-Acetyl-5-(4-fluoro-phenyl)-3-hydroxy-1-(2-methoxy-ethyl)-1,5-dihydro-pyrrol-2-one
CID 644540
4-Acetyl-5-(2-fluoro-phenyl)-3-hydroxy-1-hydroxymethyl-1,5-dihydro-pyrrol-2-one
CID 654085
3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-prop-2-enyl-2H-pyrrol-5-one
CID 2889202
ethyl 2-(4-fluorophenyl)-4-hydroxy-5-oxo-1-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 54707734
Methyl 1-benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 54732347

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl (2S)-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate (CID 54750809) is ethyl (2S)-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2S)-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl (2S)-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(O)C(=O)N(C)[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (2S)-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is VJHXSIGYRDTPMK-NSHDSACASA-N. The full InChI is InChI=1S/C14H14FNO4/c1-3-20-14(19)10-11(16(2)13(18)12(10)17)8-4-6-9(15)7-5-8/h4-7,11,17H,3H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate?
ethyl (2S)-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 279.27 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 54750809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).