tert-butyl 1-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate

C15H16FNO4 — CID 54691692

IUPACtert-butyl 1-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(O)C(=O)N(c2ccccc2F)C1
InChIInChI=1S/C15H16FNO4/c1-15(2,3)21-14(20)9-8-17(13(19)12(9)18)11-7-5-4-6-10(11)16/h4-7,18H,8H2,1-3H3
InChIKeyYTGMFEDWZOQQSH-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.33
Rot. Bonds2

About tert-butyl 1-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate

tert-butyl 1-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 54691692) has the molecular formula C15H16FNO4 and a molecular weight of 293.29 g/mol. Its IUPAC name is tert-butyl 1-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID54691692
Molecular FormulaC15H16FNO4
Molecular Weight293.29 g/mol
Exact Mass293.11
IUPAC Nametert-butyl 1-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(O)C(=O)N(c2ccccc2F)C1
InChIInChI=1S/C15H16FNO4/c1-15(2,3)21-14(20)9-8-17(13(19)12(9)18)11-7-5-4-6-10(11)16/h4-7,18H,8H2,1-3H3
InChIKeyYTGMFEDWZOQQSH-UHFFFAOYSA-N
XLogP2.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[2-[[(3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate
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tert-butyl 6-(2-oxoimidazolidin-1-yl)pyridine-2-carboxylate
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methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
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tert-butyl N-[3-[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]propyl]-N-methylcarbamate
CID 119037327
methyl 4-hydroxy-1-(4-methoxycarbonylphenyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 54677884
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115950323
1-[4-(2-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-piperidin-1-ylpropane-1,3-dione
CID 108958783

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of tert-butyl 1-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (CID 54691692) is tert-butyl 1-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for tert-butyl 1-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is CC(C)(C)OC(=O)C1=C(O)C(=O)N(c2ccccc2F)C1.
What is the InChIKey of tert-butyl 1-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is YTGMFEDWZOQQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO4/c1-15(2,3)21-14(20)9-8-17(13(19)12(9)18)11-7-5-4-6-10(11)16/h4-7,18H,8H2,1-3H3.
What are the key properties of tert-butyl 1-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
tert-butyl 1-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 293.29 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 54691692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).