ethyl (E)-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate

C11H16N2O4 — CID 80547289

IUPACethyl (E)-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNC1CC(=O)N(C)C1=O
InChIInChI=1S/C11H16N2O4/c1-3-17-10(15)5-4-6-12-8-7-9(14)13(2)11(8)16/h4-5,8,12H,3,6-7H2,1-2H3/b5-4+
InChIKeyXVFYDJQWZGEVTB-SNAWJCMRSA-N
MW240.26 g/mol
LogP-0.55
Rot. Bonds5

About ethyl (E)-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate

ethyl (E)-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate (PubChem CID 80547289) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is ethyl (E)-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate
PubChem CID80547289
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Nameethyl (E)-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNC1CC(=O)N(C)C1=O
InChIInChI=1S/C11H16N2O4/c1-3-17-10(15)5-4-6-12-8-7-9(14)13(2)11(8)16/h4-5,8,12H,3,6-7H2,1-2H3/b5-4+
InChIKeyXVFYDJQWZGEVTB-SNAWJCMRSA-N
XLogP-0.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl (E)-3-[(2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate
CID 5871042
(z)-Ethyl 3-(2-(2-oxopyrrolidin-1-yl)butanamido)but-2-enoate
CID 138392347
methyl (E)-4-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]but-2-enoate
CID 118667804
4-O-[3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate
CID 126492448
methyl (E)-4-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]but-2-enoate
CID 129179201
methyl (Z)-4-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethylamino]but-2-enoate
CID 130244816
ethyl (E)-4-[2-(5-methyl-3,6-dioxopiperazin-2-yl)ethylamino]-4-oxobut-2-enoate
CID 140906761
methyl (E,4S)-4-[[(2R)-4-amino-2-(butanoylamino)-4-oxobutanoyl]amino]pent-2-enoate
CID 152742112
Methyl 4-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethylamino]but-2-enoate
CID 157760950
CID 178895534
CID 178895534
Ethyl 3-[(2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate
CID 330345
4-[(1-Methyl-2,5-dioxopyrrolidin-3-yl)amino]-4-oxobut-2-enoic acid
CID 77075497

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate (CID 80547289) is ethyl (E)-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate is CCOC(=O)/C=C/CNC1CC(=O)N(C)C1=O.
What is the InChIKey of ethyl (E)-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate?
The InChIKey is XVFYDJQWZGEVTB-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-3-17-10(15)5-4-6-12-8-7-9(14)13(2)11(8)16/h4-5,8,12H,3,6-7H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate?
ethyl (E)-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate has a molecular weight of 240.26 g/mol, XLogP of -0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate is sourced from PubChem (CID 80547289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).