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

C11H12N2O6 — CID 146723044

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate
SMILESO=C/C=C\C(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C11H12N2O6/c14-7-1-2-8(15)12-6-5-11(18)19-13-9(16)3-4-10(13)17/h1-2,7H,3-6H2,(H,12,15)/b2-1-
InChIKeyRFIXXUQWUQJWPH-UPHRSURJSA-N
MW268.22 g/mol
LogP-1.14
Rot. Bonds6

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

(2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate (PubChem CID 146723044) has the molecular formula C11H12N2O6 and a molecular weight of 268.22 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate
PubChem CID146723044
Molecular FormulaC11H12N2O6
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate
SMILESO=C/C=C\C(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C11H12N2O6/c14-7-1-2-8(15)12-6-5-11(18)19-13-9(16)3-4-10(13)17/h1-2,7H,3-6H2,(H,12,15)/b2-1-
InChIKeyRFIXXUQWUQJWPH-UPHRSURJSA-N
XLogP-1.14
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
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 N-acryloyl-beta-alaninate
CID 15576771
(4-oxobutanoylamino) 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate
CID 87534030
2,5-Dioxopyrrolidin-1-yl 3-(3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido)propanoate
CID 88917925
(4-Oxobutanoylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 89253648
(4-Oxobutanoylamino) 3-(4-oxobut-2-enoylamino)propanoate
CID 123386188
(2,5-dioxopyrrolidin-1-yl) 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate
CID 134255878
(2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-but-2-enoyl]-formylamino]propanoate
CID 134467209
(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[[2-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 139333292
methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate
CID 146387572
(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid
CID 146387720
(Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 3-(dimethylamino)propanoate
CID 153373433
(2,5-dioxopyrrolidin-1-yl) 6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoate
CID 164828674

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate (CID 146723044) is (2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate is O=C/C=C\C(=O)NCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate?
The InChIKey is RFIXXUQWUQJWPH-UPHRSURJSA-N. The full InChI is InChI=1S/C11H12N2O6/c14-7-1-2-8(15)12-6-5-11(18)19-13-9(16)3-4-10(13)17/h1-2,7H,3-6H2,(H,12,15)/b2-1-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate has a molecular weight of 268.22 g/mol, XLogP of -1.14, 6 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-[[(Z)-4-oxobut-2-enoyl]amino]propanoate is sourced from PubChem (CID 146723044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).