[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 3-(2,5-dioxopyrrol-1-yl)propanoate

C16H18N2O9 — CID 90373464

IUPAC[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 3-(2,5-dioxopyrrol-1-yl)propanoate
SMILESCC(C)C(OC(=O)CCN1C(=O)C=CC1=O)OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H18N2O9/c1-9(2)15(26-16(24)27-18-12(21)5-6-13(18)22)25-14(23)7-8-17-10(19)3-4-11(17)20/h3-4,9,15H,5-8H2,1-2H3
InChIKeyLBGULEZLQGQWON-UHFFFAOYSA-N
MW382.33 g/mol
LogP0.04
Rot. Bonds7

About [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 3-(2,5-dioxopyrrol-1-yl)propanoate

[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 3-(2,5-dioxopyrrol-1-yl)propanoate (PubChem CID 90373464) has the molecular formula C16H18N2O9 and a molecular weight of 382.33 g/mol. Its IUPAC name is [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 3-(2,5-dioxopyrrol-1-yl)propanoate.

Molecular Properties

Compound Name[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 3-(2,5-dioxopyrrol-1-yl)propanoate
PubChem CID90373464
Molecular FormulaC16H18N2O9
Molecular Weight382.33 g/mol
Exact Mass382.10
IUPAC Name[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 3-(2,5-dioxopyrrol-1-yl)propanoate
SMILESCC(C)C(OC(=O)CCN1C(=O)C=CC1=O)OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H18N2O9/c1-9(2)15(26-16(24)27-18-12(21)5-6-13(18)22)25-14(23)7-8-17-10(19)3-4-11(17)20/h3-4,9,15H,5-8H2,1-2H3
InChIKeyLBGULEZLQGQWON-UHFFFAOYSA-N
XLogP0.04
TPSA136.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 50.04
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] 3-(2,5-dioxopyrrol-1-yl)propanoate?
The IUPAC name of [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 3-(2,5-dioxopyrrol-1-yl)propanoate (CID 90373464) is [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 3-(2,5-dioxopyrrol-1-yl)propanoate.
What is the SMILES notation for [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 3-(2,5-dioxopyrrol-1-yl)propanoate?
The canonical SMILES for [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 3-(2,5-dioxopyrrol-1-yl)propanoate is CC(C)C(OC(=O)CCN1C(=O)C=CC1=O)OC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 3-(2,5-dioxopyrrol-1-yl)propanoate?
The InChIKey is LBGULEZLQGQWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O9/c1-9(2)15(26-16(24)27-18-12(21)5-6-13(18)22)25-14(23)7-8-17-10(19)3-4-11(17)20/h3-4,9,15H,5-8H2,1-2H3.
What are the key properties of [1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 3-(2,5-dioxopyrrol-1-yl)propanoate?
[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] 3-(2,5-dioxopyrrol-1-yl)propanoate has a molecular weight of 382.33 g/mol, XLogP of 0.04, 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] 3-(2,5-dioxopyrrol-1-yl)propanoate is sourced from PubChem (CID 90373464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).