[methyl(4-oxobutanoyl)amino] 4-methylcyclohexane-1-carboxylate;pyrrole-2,5-dione

C17H24N2O6 — CID 142408897

IUPAC[methyl(4-oxobutanoyl)amino] 4-methylcyclohexane-1-carboxylate;pyrrole-2,5-dione
SMILESCC1CCC(C(=O)ON(C)C(=O)CCC=O)CC1.O=C1C=CC(=O)N1
InChIInChI=1S/C13H21NO4.C4H3NO2/c1-10-5-7-11(8-6-10)13(17)18-14(2)12(16)4-3-9-15;6-3-1-2-4(7)5-3/h9-11H,3-8H2,1-2H3;1-2H,(H,5,6,7)
InChIKeyMFAUIMFAYCEQGG-UHFFFAOYSA-N
MW352.39 g/mol
LogP0.91
Rot. Bonds4

About [methyl(4-oxobutanoyl)amino] 4-methylcyclohexane-1-carboxylate;pyrrole-2,5-dione

[methyl(4-oxobutanoyl)amino] 4-methylcyclohexane-1-carboxylate;pyrrole-2,5-dione (PubChem CID 142408897) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is [methyl(4-oxobutanoyl)amino] 4-methylcyclohexane-1-carboxylate;pyrrole-2,5-dione.

Molecular Properties

Compound Name[methyl(4-oxobutanoyl)amino] 4-methylcyclohexane-1-carboxylate;pyrrole-2,5-dione
PubChem CID142408897
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Name[methyl(4-oxobutanoyl)amino] 4-methylcyclohexane-1-carboxylate;pyrrole-2,5-dione
SMILESCC1CCC(C(=O)ON(C)C(=O)CCC=O)CC1.O=C1C=CC(=O)N1
InChIInChI=1S/C13H21NO4.C4H3NO2/c1-10-5-7-11(8-6-10)13(17)18-14(2)12(16)4-3-9-15;6-3-1-2-4(7)5-3/h9-11H,3-8H2,1-2H3;1-2H,(H,5,6,7)
InChIKeyMFAUIMFAYCEQGG-UHFFFAOYSA-N
XLogP0.91
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[Butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 87650050
[6-[Formyl(propanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 87671155
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;N'-hydroxybutanediamide
CID 88199363
[Formyl(propanoyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 88984263
(4-Oxobutanoylamino) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 89032700
(3-Formyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 89259485
Butan-1-amine;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 91485674
[6-[Methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 130243598
Ethane;[6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 143590756
Methane;[6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 143747929
[Butanoyl(formyl)amino] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane
CID 143845130
(2,5-dioxopyrrolidin-1-yl) 4-[[methyl-[(Z)-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate;ethane
CID 145310035

Frequently Asked Questions

What is the IUPAC name of [methyl(4-oxobutanoyl)amino] 4-methylcyclohexane-1-carboxylate;pyrrole-2,5-dione?
The IUPAC name of [methyl(4-oxobutanoyl)amino] 4-methylcyclohexane-1-carboxylate;pyrrole-2,5-dione (CID 142408897) is [methyl(4-oxobutanoyl)amino] 4-methylcyclohexane-1-carboxylate;pyrrole-2,5-dione.
What is the SMILES notation for [methyl(4-oxobutanoyl)amino] 4-methylcyclohexane-1-carboxylate;pyrrole-2,5-dione?
The canonical SMILES for [methyl(4-oxobutanoyl)amino] 4-methylcyclohexane-1-carboxylate;pyrrole-2,5-dione is CC1CCC(C(=O)ON(C)C(=O)CCC=O)CC1.O=C1C=CC(=O)N1.
What is the InChIKey of [methyl(4-oxobutanoyl)amino] 4-methylcyclohexane-1-carboxylate;pyrrole-2,5-dione?
The InChIKey is MFAUIMFAYCEQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4.C4H3NO2/c1-10-5-7-11(8-6-10)13(17)18-14(2)12(16)4-3-9-15;6-3-1-2-4(7)5-3/h9-11H,3-8H2,1-2H3;1-2H,(H,5,6,7).
What are the key properties of [methyl(4-oxobutanoyl)amino] 4-methylcyclohexane-1-carboxylate;pyrrole-2,5-dione?
[methyl(4-oxobutanoyl)amino] 4-methylcyclohexane-1-carboxylate;pyrrole-2,5-dione has a molecular weight of 352.39 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(4-oxobutanoyl)amino] 4-methylcyclohexane-1-carboxylate;pyrrole-2,5-dione is sourced from PubChem (CID 142408897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).