4-hydroxy-5-oxo-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)-2H-pyrrole-3-carboxylic acid

C9H10F3NO5 — CID 175125081

IUPAC4-hydroxy-5-oxo-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)-2H-pyrrole-3-carboxylic acid
SMILESCOCC(N1CC(C(=O)O)=C(O)C1=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO5/c1-18-3-5(9(10,11)12)13-2-4(8(16)17)6(14)7(13)15/h5,14H,2-3H2,1H3,(H,16,17)
InChIKeyKWIOWNGXXGPKIO-UHFFFAOYSA-N
MW269.17 g/mol
LogP0.30
Rot. Bonds4

About 4-hydroxy-5-oxo-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)-2H-pyrrole-3-carboxylic acid

4-hydroxy-5-oxo-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)-2H-pyrrole-3-carboxylic acid (PubChem CID 175125081) has the molecular formula C9H10F3NO5 and a molecular weight of 269.17 g/mol. Its IUPAC name is 4-hydroxy-5-oxo-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)-2H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-5-oxo-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)-2H-pyrrole-3-carboxylic acid
PubChem CID175125081
Molecular FormulaC9H10F3NO5
Molecular Weight269.17 g/mol
Exact Mass269.05
IUPAC Name4-hydroxy-5-oxo-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)-2H-pyrrole-3-carboxylic acid
SMILESCOCC(N1CC(C(=O)O)=C(O)C1=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO5/c1-18-3-5(9(10,11)12)13-2-4(8(16)17)6(14)7(13)15/h5,14H,2-3H2,1H3,(H,16,17)
InChIKeyKWIOWNGXXGPKIO-UHFFFAOYSA-N
XLogP0.30
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-5-oxo-1-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carboxylic acid
CID 54691714
1-(2-fluoroethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
CID 54691776
ethyl 4-hydroxy-5-oxo-1-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]-2H-pyrrole-3-carboxylate
CID 156703978
4-hydroxy-5-oxo-1-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]-2H-pyrrole-3-carboxylic acid
CID 175125080
4-Ethoxy-1-isopropyl-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylic acid
CID 14127544
4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid
CID 22937798
4-methoxy-1-methyl-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylic acid
CID 22937854
1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
CID 54691728
4-hydroxy-1-isopropyl-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylic acid
CID 54691783
ethyl 4-hydroxy-1-isopropyl-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 54697108
1-ethyl-4-methoxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylic acid
CID 86728185
ethyl 4-hydroxy-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-2H-pyrrole-3-carboxylate
CID 142564838

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-oxo-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)-2H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-hydroxy-5-oxo-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)-2H-pyrrole-3-carboxylic acid (CID 175125081) is 4-hydroxy-5-oxo-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)-2H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-5-oxo-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)-2H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-5-oxo-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)-2H-pyrrole-3-carboxylic acid is COCC(N1CC(C(=O)O)=C(O)C1=O)C(F)(F)F.
What is the InChIKey of 4-hydroxy-5-oxo-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)-2H-pyrrole-3-carboxylic acid?
The InChIKey is KWIOWNGXXGPKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO5/c1-18-3-5(9(10,11)12)13-2-4(8(16)17)6(14)7(13)15/h5,14H,2-3H2,1H3,(H,16,17).
What are the key properties of 4-hydroxy-5-oxo-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)-2H-pyrrole-3-carboxylic acid?
4-hydroxy-5-oxo-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)-2H-pyrrole-3-carboxylic acid has a molecular weight of 269.17 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-oxo-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)-2H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 175125081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).