(2,5-dioxopyrrolidin-1-yl) 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate

C12H14N2O6 — CID 134255878

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate
SMILESCN(CCC(=O)ON1C(=O)CCC1=O)C(=O)/C=C\C=O
InChIInChI=1S/C12H14N2O6/c1-13(9(16)3-2-8-15)7-6-12(19)20-14-10(17)4-5-11(14)18/h2-3,8H,4-7H2,1H3/b3-2-
InChIKeyNYHDUSPMNHNUMY-IHWYPQMZSA-N
MW282.25 g/mol
LogP-0.80
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate (PubChem CID 134255878) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate
PubChem CID134255878
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate
SMILESCN(CCC(=O)ON1C(=O)CCC1=O)C(=O)/C=C\C=O
InChIInChI=1S/C12H14N2O6/c1-13(9(16)3-2-8-15)7-6-12(19)20-14-10(17)4-5-11(14)18/h2-3,8H,4-7H2,1H3/b3-2-
InChIKeyNYHDUSPMNHNUMY-IHWYPQMZSA-N
XLogP-0.80
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2,5-dioxopyrrolidin-1-yl 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoate
CID 4620597
[Methyl(4-oxobutanoyl)amino] 3-(2,5-dioxopyrrol-1-yl)-4,4,4-trifluorobutanoate
CID 155276707
(2,5-Dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)butanoate
CID 20082949
(1-Hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 23506201
3-(2,5-Dioxopyrrol-1-yl)propanoic acid;1-hydroxypyrrolidine-2,5-dione
CID 66895472
3-(Methylmaleimido)propionic Acid N-Succinimidyl Ester
CID 71750418
Acetonitrile;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 87930241
(2,5-Dioxopyrrolidin-1-yl) 3-(1-oxido-2,5-dioxopyrrol-1-ium-1-yl)propanoate
CID 88195469
(2,5-Dioxopyrrol-1-yl) 3-(2,5-dioxopyrrolidin-1-yl)propanoate
CID 88959503
[Methyl(4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)acetate
CID 89150559
(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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate (CID 134255878) is (2,5-dioxopyrrolidin-1-yl) 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate is CN(CCC(=O)ON1C(=O)CCC1=O)C(=O)/C=C\C=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate?
The InChIKey is NYHDUSPMNHNUMY-IHWYPQMZSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-13(9(16)3-2-8-15)7-6-12(19)20-14-10(17)4-5-11(14)18/h2-3,8H,4-7H2,1H3/b3-2-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate has a molecular weight of 282.25 g/mol, XLogP of -0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate is sourced from PubChem (CID 134255878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).