(3-formyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

C17H18N2O7 — CID 89259485

IUPAC(3-formyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=CC1CC(=O)N(OC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)C1=O
InChIInChI=1S/C17H18N2O7/c20-9-12-7-15(23)19(16(12)24)26-17(25)11-3-1-10(2-4-11)8-18-13(21)5-6-14(18)22/h5-6,9-12H,1-4,7-8H2
InChIKeyOFIIVJQKUZSOJB-UHFFFAOYSA-N
MW362.34 g/mol
LogP-0.25
Rot. Bonds5

About (3-formyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

(3-formyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 89259485) has the molecular formula C17H18N2O7 and a molecular weight of 362.34 g/mol. Its IUPAC name is (3-formyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3-formyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID89259485
Molecular FormulaC17H18N2O7
Molecular Weight362.34 g/mol
Exact Mass362.11
IUPAC Name(3-formyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=CC1CC(=O)N(OC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)C1=O
InChIInChI=1S/C17H18N2O7/c20-9-12-7-15(23)19(16(12)24)26-17(25)11-3-1-10(2-4-11)8-18-13(21)5-6-14(18)22/h5-6,9-12H,1-4,7-8H2
InChIKeyOFIIVJQKUZSOJB-UHFFFAOYSA-N
XLogP-0.25
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-formyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of (3-formyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 89259485) is (3-formyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (3-formyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (3-formyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is O=CC1CC(=O)N(OC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)C1=O.
What is the InChIKey of (3-formyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is OFIIVJQKUZSOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7/c20-9-12-7-15(23)19(16(12)24)26-17(25)11-3-1-10(2-4-11)8-18-13(21)5-6-14(18)22/h5-6,9-12H,1-4,7-8H2.
What are the key properties of (3-formyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
(3-formyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 362.34 g/mol, XLogP of -0.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 89259485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).