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

C20H23N3O9 — CID 56650173

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[[(E)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
SMILESO=C(/C=C/C(=O)ON1C(=O)CCC1=O)NCC1CCC(C(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C20H23N3O9/c24-14(5-10-19(29)31-22-15(25)6-7-16(22)26)21-11-12-1-3-13(4-2-12)20(30)32-23-17(27)8-9-18(23)28/h5,10,12-13H,1-4,6-9,11H2,(H,21,24)/b10-5+
InChIKeyRCDYABJBRQNXLK-BJMVGYQFSA-N
MW449.42 g/mol
LogP-0.32
Rot. Bonds7

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

(2,5-dioxopyrrolidin-1-yl) 4-[[[(E)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 56650173) has the molecular formula C20H23N3O9 and a molecular weight of 449.42 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[[(E)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[[(E)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID56650173
Molecular FormulaC20H23N3O9
Molecular Weight449.42 g/mol
Exact Mass449.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[[(E)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
SMILESO=C(/C=C/C(=O)ON1C(=O)CCC1=O)NCC1CCC(C(=O)ON2C(=O)CCC2=O)CC1
InChIInChI=1S/C20H23N3O9/c24-14(5-10-19(29)31-22-15(25)6-7-16(22)26)21-11-12-1-3-13(4-2-12)20(30)32-23-17(27)8-9-18(23)28/h5,10,12-13H,1-4,6-9,11H2,(H,21,24)/b10-5+
InChIKeyRCDYABJBRQNXLK-BJMVGYQFSA-N
XLogP-0.32
TPSA156.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[[(E)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[[(E)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate (CID 56650173) is (2,5-dioxopyrrolidin-1-yl) 4-[[[(E)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[[(E)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[[(E)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate is O=C(/C=C/C(=O)ON1C(=O)CCC1=O)NCC1CCC(C(=O)ON2C(=O)CCC2=O)CC1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[[(E)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is RCDYABJBRQNXLK-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H23N3O9/c24-14(5-10-19(29)31-22-15(25)6-7-16(22)26)21-11-12-1-3-13(4-2-12)20(30)32-23-17(27)8-9-18(23)28/h5,10,12-13H,1-4,6-9,11H2,(H,21,24)/b10-5+.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[[(E)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 4-[[[(E)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 449.42 g/mol, XLogP of -0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[[(E)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobut-2-enoyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 56650173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).