[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2,5-dioxopyrrol-1-yl)pentanoate

C18H22N2O9 — CID 90373189

IUPAC[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2,5-dioxopyrrol-1-yl)pentanoate
SMILESCC(C)C(OC(=O)CCCCN1C(=O)C=CC1=O)OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C18H22N2O9/c1-11(2)17(28-18(26)29-20-14(23)8-9-15(20)24)27-16(25)5-3-4-10-19-12(21)6-7-13(19)22/h6-7,11,17H,3-5,8-10H2,1-2H3
InChIKeyOVSOUFLZOPTFCN-UHFFFAOYSA-N
MW410.38 g/mol
LogP0.82
Rot. Bonds9

About [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2,5-dioxopyrrol-1-yl)pentanoate

[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2,5-dioxopyrrol-1-yl)pentanoate (PubChem CID 90373189) has the molecular formula C18H22N2O9 and a molecular weight of 410.38 g/mol. Its IUPAC name is [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2,5-dioxopyrrol-1-yl)pentanoate.

Molecular Properties

Compound Name[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2,5-dioxopyrrol-1-yl)pentanoate
PubChem CID90373189
Molecular FormulaC18H22N2O9
Molecular Weight410.38 g/mol
Exact Mass410.13
IUPAC Name[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2,5-dioxopyrrol-1-yl)pentanoate
SMILESCC(C)C(OC(=O)CCCCN1C(=O)C=CC1=O)OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C18H22N2O9/c1-11(2)17(28-18(26)29-20-14(23)8-9-15(20)24)27-16(25)5-3-4-10-19-12(21)6-7-13(19)22/h6-7,11,17H,3-5,8-10H2,1-2H3
InChIKeyOVSOUFLZOPTFCN-UHFFFAOYSA-N
XLogP0.82
TPSA136.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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] 5-(2,5-dioxopyrrol-1-yl)pentanoate?
The IUPAC name of [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2,5-dioxopyrrol-1-yl)pentanoate (CID 90373189) is [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2,5-dioxopyrrol-1-yl)pentanoate.
What is the SMILES notation for [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2,5-dioxopyrrol-1-yl)pentanoate?
The canonical SMILES for [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2,5-dioxopyrrol-1-yl)pentanoate is CC(C)C(OC(=O)CCCCN1C(=O)C=CC1=O)OC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2,5-dioxopyrrol-1-yl)pentanoate?
The InChIKey is OVSOUFLZOPTFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O9/c1-11(2)17(28-18(26)29-20-14(23)8-9-15(20)24)27-16(25)5-3-4-10-19-12(21)6-7-13(19)22/h6-7,11,17H,3-5,8-10H2,1-2H3.
What are the key properties of [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2,5-dioxopyrrol-1-yl)pentanoate?
[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 5-(2,5-dioxopyrrol-1-yl)pentanoate has a molecular weight of 410.38 g/mol, XLogP of 0.82, 9 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] 5-(2,5-dioxopyrrol-1-yl)pentanoate is sourced from PubChem (CID 90373189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).