2-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]prop-2-enoic acid

C9H12N2O4 — CID 103255136

IUPAC2-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNC1CC(=O)N(C)C1=O)C(=O)O
InChIInChI=1S/C9H12N2O4/c1-5(9(14)15)4-10-6-3-7(12)11(2)8(6)13/h6,10H,1,3-4H2,2H3,(H,14,15)
InChIKeyUITKUBOIFQHXBH-UHFFFAOYSA-N
MW212.20 g/mol
LogP-1.03
Rot. Bonds4

About 2-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]prop-2-enoic acid

2-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]prop-2-enoic acid (PubChem CID 103255136) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]prop-2-enoic acid
PubChem CID103255136
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name2-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNC1CC(=O)N(C)C1=O)C(=O)O
InChIInChI=1S/C9H12N2O4/c1-5(9(14)15)4-10-6-3-7(12)11(2)8(6)13/h6,10H,1,3-4H2,2H3,(H,14,15)
InChIKeyUITKUBOIFQHXBH-UHFFFAOYSA-N
XLogP-1.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(Methylcarbamoyl)pyrrolidin-1-yl]methyl]prop-2-enoic acid
CID 64115050
2-[(2,5-Dioxo-4-propylimidazolidin-1-yl)methyl]prop-2-enoic acid
CID 64116896
2-[(2-Ethyl-3,5-dioxopiperazin-1-yl)methyl]prop-2-enoic acid
CID 66068161
4-[(1-Methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid
CID 77075497
2,3-Dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid
CID 77075499
2,3-Dimethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-4-oxobut-2-enoic acid
CID 77075527
(Z)-2-methyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoic acid
CID 103255111
(E)-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoic acid
CID 103255124
3-Methyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoic acid
CID 103255125
2-Ethyl-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoic acid
CID 103255133
Ethyl 2-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]prop-2-enoate
CID 103255143
2-[[(1-Oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]prop-2-enoic acid
CID 103262859

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]prop-2-enoic acid (CID 103255136) is 2-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]prop-2-enoic acid is C=C(CNC1CC(=O)N(C)C1=O)C(=O)O.
What is the InChIKey of 2-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]prop-2-enoic acid?
The InChIKey is UITKUBOIFQHXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-5(9(14)15)4-10-6-3-7(12)11(2)8(6)13/h6,10H,1,3-4H2,2H3,(H,14,15).
What are the key properties of 2-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]prop-2-enoic acid?
2-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]prop-2-enoic acid has a molecular weight of 212.20 g/mol, XLogP of -1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103255136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).