3-(2,5-dioxopyrrol-1-yl)azetidine-3-carboxylic acid

C8H8N2O4 — CID 134249524

IUPAC3-(2,5-dioxopyrrol-1-yl)azetidine-3-carboxylic acid
SMILESO=C1C=CC(=O)N1C1(C(=O)O)CNC1
InChIInChI=1S/C8H8N2O4/c11-5-1-2-6(12)10(5)8(7(13)14)3-9-4-8/h1-2,9H,3-4H2,(H,13,14)
InChIKeyIBZQLERXARJQNT-UHFFFAOYSA-N
MW196.16 g/mol
LogP-1.66
Rot. Bonds2

About 3-(2,5-dioxopyrrol-1-yl)azetidine-3-carboxylic acid

3-(2,5-dioxopyrrol-1-yl)azetidine-3-carboxylic acid (PubChem CID 134249524) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)azetidine-3-carboxylic acid
PubChem CID134249524
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name3-(2,5-dioxopyrrol-1-yl)azetidine-3-carboxylic acid
SMILESO=C1C=CC(=O)N1C1(C(=O)O)CNC1
InChIInChI=1S/C8H8N2O4/c11-5-1-2-6(12)10(5)8(7(13)14)3-9-4-8/h1-2,9H,3-4H2,(H,13,14)
InChIKeyIBZQLERXARJQNT-UHFFFAOYSA-N
XLogP-1.66
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-1.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetamido)propanoic acid
CID 121412820
3-(2,5-Dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 134249691
2-(2,5-Dioxopyrrol-1-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 134258013
1-Propan-2-yl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid
CID 135165509
1-Methyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid
CID 135175940
2-(2,5-Dioxopyrrol-1-yl)-3-(methylamino)propanoic acid
CID 138578026
3-[[(Z)-3-carboxyprop-2-enoyl]amino]azetidine-3-carboxylic acid
CID 138706157
2-(2,5-Dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid
CID 139538220
3-(2,5-Dioxopyrrol-1-yl)-1-[hydroxy(methyl)boranyl]azetidine-3-carboxylic acid
CID 141678541
3-(2,5-Dioxopyrrol-1-yl)azetidin-1-ium-3-carboxylate
CID 141678546
2-(2,5-Dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid;ethane
CID 155689431
3-(2,5-Dioxopyrrol-1-yl)-1-methylazetidine-3-carboxylic acid;methane;phosphane
CID 158348981

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)azetidine-3-carboxylic acid?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)azetidine-3-carboxylic acid (CID 134249524) is 3-(2,5-dioxopyrrol-1-yl)azetidine-3-carboxylic acid.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)azetidine-3-carboxylic acid?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)azetidine-3-carboxylic acid is O=C1C=CC(=O)N1C1(C(=O)O)CNC1.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)azetidine-3-carboxylic acid?
The InChIKey is IBZQLERXARJQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c11-5-1-2-6(12)10(5)8(7(13)14)3-9-4-8/h1-2,9H,3-4H2,(H,13,14).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)azetidine-3-carboxylic acid?
3-(2,5-dioxopyrrol-1-yl)azetidine-3-carboxylic acid has a molecular weight of 196.16 g/mol, XLogP of -1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)azetidine-3-carboxylic acid is sourced from PubChem (CID 134249524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).