(2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate

C17H22N2O7 — CID 146387571

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)/C=C\C(=O)NCC1CCC(C(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C17H22N2O7/c1-25-16(23)9-6-13(20)18-10-11-2-4-12(5-3-11)17(24)26-19-14(21)7-8-15(19)22/h6,9,11-12H,2-5,7-8,10H2,1H3,(H,18,20)/b9-6-
InChIKeyYXZKVMNVESWSAI-TWGQIWQCSA-N
MW366.37 g/mol
LogP0.25
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate

(2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 146387571) has the molecular formula C17H22N2O7 and a molecular weight of 366.37 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID146387571
Molecular FormulaC17H22N2O7
Molecular Weight366.37 g/mol
Exact Mass366.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)/C=C\C(=O)NCC1CCC(C(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C17H22N2O7/c1-25-16(23)9-6-13(20)18-10-11-2-4-12(5-3-11)17(24)26-19-14(21)7-8-15(19)22/h6,9,11-12H,2-5,7-8,10H2,1H3,(H,18,20)/b9-6-
InChIKeyYXZKVMNVESWSAI-TWGQIWQCSA-N
XLogP0.25
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-Succinimidyl 6-[[4-(N-Maleimidomethyl)cyclohexyl]carboxamido]hexanoate
CID 3564731
4-(((4-(((2,5-Dioxopyrrolidin-1-yl)oxy)carbonyl)cyclohexyl)methyl)amino)-4-oxobut-2-enoic acid
CID 56650174
(2,5-Dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate
CID 78323659
(3-Methyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 88533865
Butan-1-amine;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 91485674
(2,5-Dioxopyrrolidin-1-yl) 4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylpentanoate
CID 134437219
[Methyl(4-oxobutanoyl)amino] 4-methylcyclohexane-1-carboxylate;pyrrole-2,5-dione
CID 142408897
(2,5-Dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane
CID 143724509
(2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4,4-dihydroxybut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
CID 146387569
(2,5-dioxopyrrolidin-1-yl) 6-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate
CID 146387570
(2,5-dioxopyrrolidin-1-yl) 6-[[4-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoate
CID 153547022
Methyl 4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]cyclohexane-1-carboxylate
CID 156331318

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate (CID 146387571) is (2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)/C=C\C(=O)NCC1CCC(C(=O)ON2C(=O)CCC2=O)CC1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is YXZKVMNVESWSAI-TWGQIWQCSA-N. The full InChI is InChI=1S/C17H22N2O7/c1-25-16(23)9-6-13(20)18-10-11-2-4-12(5-3-11)17(24)26-19-14(21)7-8-15(19)22/h6,9,11-12H,2-5,7-8,10H2,1H3,(H,18,20)/b9-6-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 146387571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).