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

C21H26N2O9 — CID 78323336

IUPAC[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCC(C)C(OC(=O)ON1C(=O)CCC1=O)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C21H26N2O9/c1-12(2)20(31-21(29)32-23-17(26)9-10-18(23)27)30-19(28)14-5-3-13(4-6-14)11-22-15(24)7-8-16(22)25/h7-8,12-14,20H,3-6,9-11H2,1-2H3
InChIKeyRBOMUROBOSNQHC-UHFFFAOYSA-N
MW450.44 g/mol
LogP1.46
Rot. Bonds7

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

[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 78323336) has the molecular formula C21H26N2O9 and a molecular weight of 450.44 g/mol. Its IUPAC name is [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID78323336
Molecular FormulaC21H26N2O9
Molecular Weight450.44 g/mol
Exact Mass450.16
IUPAC Name[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCC(C)C(OC(=O)ON1C(=O)CCC1=O)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C21H26N2O9/c1-12(2)20(31-21(29)32-23-17(26)9-10-18(23)27)30-19(28)14-5-3-13(4-6-14)11-22-15(24)7-8-16(22)25/h7-8,12-14,20H,3-6,9-11H2,1-2H3
InChIKeyRBOMUROBOSNQHC-UHFFFAOYSA-N
XLogP1.46
TPSA136.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 78323336) is [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is CC(C)C(OC(=O)ON1C(=O)CCC1=O)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is RBOMUROBOSNQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O9/c1-12(2)20(31-21(29)32-23-17(26)9-10-18(23)27)30-19(28)14-5-3-13(4-6-14)11-22-15(24)7-8-16(22)25/h7-8,12-14,20H,3-6,9-11H2,1-2H3.
What are the key properties of [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 450.44 g/mol, XLogP of 1.46, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 78323336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).