2-[3-(2,5-dihydroxypyrrol-1-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid

C12H13FN2O5 — CID 57319380

IUPAC2-[3-(2,5-dihydroxypyrrol-1-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid
SMILESCC(C)=C(C(=O)O)N1C(=O)C(n2c(O)ccc2O)C1F
InChIInChI=1S/C12H13FN2O5/c1-5(2)8(12(19)20)15-10(13)9(11(15)18)14-6(16)3-4-7(14)17/h3-4,9-10,16-17H,1-2H3,(H,19,20)
InChIKeyUOLKFDZVQJHUHO-UHFFFAOYSA-N
MW284.24 g/mol
LogP0.96
Rot. Bonds3

About 2-[3-(2,5-dihydroxypyrrol-1-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid

2-[3-(2,5-dihydroxypyrrol-1-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid (PubChem CID 57319380) has the molecular formula C12H13FN2O5 and a molecular weight of 284.24 g/mol. Its IUPAC name is 2-[3-(2,5-dihydroxypyrrol-1-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name2-[3-(2,5-dihydroxypyrrol-1-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid
PubChem CID57319380
Molecular FormulaC12H13FN2O5
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name2-[3-(2,5-dihydroxypyrrol-1-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid
SMILESCC(C)=C(C(=O)O)N1C(=O)C(n2c(O)ccc2O)C1F
InChIInChI=1S/C12H13FN2O5/c1-5(2)8(12(19)20)15-10(13)9(11(15)18)14-6(16)3-4-7(14)17/h3-4,9-10,16-17H,1-2H3,(H,19,20)
InChIKeyUOLKFDZVQJHUHO-UHFFFAOYSA-N
XLogP0.96
TPSA103.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-[3-(2,5-dihydroxypyrrol-1-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-Dioxopyrrol-1-yl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 53638151
[3-(2,5-Dihydroxypyrrol-1-yl)-2-oxoazetidin-1-yl] acetate
CID 53672248
2-[3-(2,5-Dihydroxypyrrol-1-yl)-2,5-dioxopyrrol-1-yl]acetic acid
CID 53955204
2-(2,5-Dihydroxypyrrol-1-yl)-3-(2,5-dioxopyrrol-1-yl)propanoic acid
CID 53967311
(6R,7R)-3-(acetyloxymethyl)-7-(2,5-dihydroxypyrrol-1-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54002600
2-(2,5-dihydroxypyrrol-1-yl)-N-(2-oxoazetidin-3-yl)acetamide
CID 54252739
(2S)-2-(2,5-dihydroxypyrrol-1-yl)propanoic acid
CID 54281088
2-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 54281089
(2,5-dihydroxypyrrol-1-yl) (2S)-2-(2,5-dioxopyrrol-1-yl)propanoate
CID 54288084
(2,5-Dihydroxypyrrol-1-yl) 2-(2,5-dioxopyrrol-1-yl)propanoate
CID 54288085
(2,5-Dihydroxypyrrol-1-yl) 2-(2,5-dioxopyrrol-1-yl)butanoate
CID 54385841
2-(2,5-Dihydroxypyrrol-1-yl)-4-(2,5-dioxopyrrol-1-yl)butanoic acid
CID 54443954

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dihydroxypyrrol-1-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid?
The IUPAC name of 2-[3-(2,5-dihydroxypyrrol-1-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid (CID 57319380) is 2-[3-(2,5-dihydroxypyrrol-1-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid.
What is the SMILES notation for 2-[3-(2,5-dihydroxypyrrol-1-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid?
The canonical SMILES for 2-[3-(2,5-dihydroxypyrrol-1-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid is CC(C)=C(C(=O)O)N1C(=O)C(n2c(O)ccc2O)C1F.
What is the InChIKey of 2-[3-(2,5-dihydroxypyrrol-1-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid?
The InChIKey is UOLKFDZVQJHUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5/c1-5(2)8(12(19)20)15-10(13)9(11(15)18)14-6(16)3-4-7(14)17/h3-4,9-10,16-17H,1-2H3,(H,19,20).
What are the key properties of 2-[3-(2,5-dihydroxypyrrol-1-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid?
2-[3-(2,5-dihydroxypyrrol-1-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid has a molecular weight of 284.24 g/mol, XLogP of 0.96, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dihydroxypyrrol-1-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-2-enoic acid is sourced from PubChem (CID 57319380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).