3-(2,5-dioxo-4-phenyl-(511C)1,3-diazolidin-4-yl)propanoic acid

C12H12N2O4 — CID 90678719

IUPAC3-(2,5-dioxo-4-phenyl-(511C)1,3-diazolidin-4-yl)propanoic acid
SMILESO=C(O)CCC1(c2ccccc2)NC(=O)N[11C]1=O
InChIInChI=1S/C12H12N2O4/c15-9(16)6-7-12(8-4-2-1-3-5-8)10(17)13-11(18)14-12/h1-5H,6-7H2,(H,15,16)(H2,13,14,17,18)/i10-1
InChIKeyRUWPCCQWDIAGAJ-LMANFOLPSA-N
MW247.24 g/mol
LogP0.59
Rot. Bonds4

About 3-(2,5-dioxo-4-phenyl-(511C)1,3-diazolidin-4-yl)propanoic acid

3-(2,5-dioxo-4-phenyl-(511C)1,3-diazolidin-4-yl)propanoic acid (PubChem CID 90678719) has the molecular formula C12H12N2O4 and a molecular weight of 247.24 g/mol. Its IUPAC name is 3-(2,5-dioxo-4-phenyl-(511C)1,3-diazolidin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,5-dioxo-4-phenyl-(511C)1,3-diazolidin-4-yl)propanoic acid
PubChem CID90678719
Molecular FormulaC12H12N2O4
Molecular Weight247.24 g/mol
Exact Mass247.09
IUPAC Name3-(2,5-dioxo-4-phenyl-(511C)1,3-diazolidin-4-yl)propanoic acid
SMILESO=C(O)CCC1(c2ccccc2)NC(=O)N[11C]1=O
InChIInChI=1S/C12H12N2O4/c15-9(16)6-7-12(8-4-2-1-3-5-8)10(17)13-11(18)14-12/h1-5H,6-7H2,(H,15,16)(H2,13,14,17,18)/i10-1
InChIKeyRUWPCCQWDIAGAJ-LMANFOLPSA-N
XLogP0.59
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxo-4-phenyl-(511C)1,3-diazolidin-4-yl)propanoic acid?
The IUPAC name of 3-(2,5-dioxo-4-phenyl-(511C)1,3-diazolidin-4-yl)propanoic acid (CID 90678719) is 3-(2,5-dioxo-4-phenyl-(511C)1,3-diazolidin-4-yl)propanoic acid.
What is the SMILES notation for 3-(2,5-dioxo-4-phenyl-(511C)1,3-diazolidin-4-yl)propanoic acid?
The canonical SMILES for 3-(2,5-dioxo-4-phenyl-(511C)1,3-diazolidin-4-yl)propanoic acid is O=C(O)CCC1(c2ccccc2)NC(=O)N[11C]1=O.
What is the InChIKey of 3-(2,5-dioxo-4-phenyl-(511C)1,3-diazolidin-4-yl)propanoic acid?
The InChIKey is RUWPCCQWDIAGAJ-LMANFOLPSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-9(16)6-7-12(8-4-2-1-3-5-8)10(17)13-11(18)14-12/h1-5H,6-7H2,(H,15,16)(H2,13,14,17,18)/i10-1.
What are the key properties of 3-(2,5-dioxo-4-phenyl-(511C)1,3-diazolidin-4-yl)propanoic acid?
3-(2,5-dioxo-4-phenyl-(511C)1,3-diazolidin-4-yl)propanoic acid has a molecular weight of 247.24 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxo-4-phenyl-(511C)1,3-diazolidin-4-yl)propanoic acid is sourced from PubChem (CID 90678719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).