(2,5-dioxopyrrolidin-1-yl) 3-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)propanoate

C12H14N2O6 — CID 142313796

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)propanoate
SMILESCC1=CC(=O)N(CCC(=O)ON2C(=O)CCC2=O)C1O
InChIInChI=1S/C12H14N2O6/c1-7-6-10(17)13(12(7)19)5-4-11(18)20-14-8(15)2-3-9(14)16/h6,12,19H,2-5H2,1H3
InChIKeyFDOCGXNJTIPZHB-UHFFFAOYSA-N
MW282.25 g/mol
LogP-0.91
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 3-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)propanoate

(2,5-dioxopyrrolidin-1-yl) 3-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)propanoate (PubChem CID 142313796) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)propanoate
PubChem CID142313796
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)propanoate
SMILESCC1=CC(=O)N(CCC(=O)ON2C(=O)CCC2=O)C1O
InChIInChI=1S/C12H14N2O6/c1-7-6-10(17)13(12(7)19)5-4-11(18)20-14-8(15)2-3-9(14)16/h6,12,19H,2-5H2,1H3
InChIKeyFDOCGXNJTIPZHB-UHFFFAOYSA-N
XLogP-0.91
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(Methylmaleimido)propionic Acid N-Succinimidyl Ester
CID 71750418
(2,5-dioxopyrrolidin-1-yl) 3-[(2R)-2-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoate
CID 90175815
(2,5-dioxopyrrolidin-1-yl) 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoate
CID 132050101
(2,5-dioxopyrrolidin-1-yl) 3-(2-hydroxy-4-methyl-5-oxo-2H-pyrrol-1-yl)propanoate
CID 139381566
(2-hydroxy-5-oxopyrrolidin-1-yl) 3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoate
CID 146204540
(2,5-dioxopyrrolidin-1-yl) 4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoate
CID 146215567

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)propanoate (CID 142313796) is (2,5-dioxopyrrolidin-1-yl) 3-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)propanoate is CC1=CC(=O)N(CCC(=O)ON2C(=O)CCC2=O)C1O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)propanoate?
The InChIKey is FDOCGXNJTIPZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-7-6-10(17)13(12(7)19)5-4-11(18)20-14-8(15)2-3-9(14)16/h6,12,19H,2-5H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)propanoate has a molecular weight of 282.25 g/mol, XLogP of -0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-(2-hydroxy-3-methyl-5-oxo-2H-pyrrol-1-yl)propanoate is sourced from PubChem (CID 142313796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).