bis[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] butanedioate

C22H28N2O14 — CID 140651778

IUPACbis[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] butanedioate
SMILESCC(C)C(OC(=O)CCC(=O)OC(OC(=O)ON1C(=O)CCC1=O)C(C)C)OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H28N2O14/c1-11(2)19(35-21(31)37-23-13(25)5-6-14(23)26)33-17(29)9-10-18(30)34-20(12(3)4)36-22(32)38-24-15(27)7-8-16(24)28/h11-12,19-20H,5-10H2,1-4H3
InChIKeySXSADSUFJFBJES-UHFFFAOYSA-N
MW544.47 g/mol
LogP1.25
Rot. Bonds11

About bis[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] butanedioate

bis[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] butanedioate (PubChem CID 140651778) has the molecular formula C22H28N2O14 and a molecular weight of 544.47 g/mol. Its IUPAC name is bis[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] butanedioate.

Molecular Properties

Compound Namebis[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] butanedioate
PubChem CID140651778
Molecular FormulaC22H28N2O14
Molecular Weight544.47 g/mol
Exact Mass544.15
IUPAC Namebis[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] butanedioate
SMILESCC(C)C(OC(=O)CCC(=O)OC(OC(=O)ON1C(=O)CCC1=O)C(C)C)OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H28N2O14/c1-11(2)19(35-21(31)37-23-13(25)5-6-14(23)26)33-17(29)9-10-18(30)34-20(12(3)4)36-22(32)38-24-15(27)7-8-16(24)28/h11-12,19-20H,5-10H2,1-4H3
InChIKeySXSADSUFJFBJES-UHFFFAOYSA-N
XLogP1.25
TPSA198.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.47
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 bis[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] butanedioate?
The IUPAC name of bis[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] butanedioate (CID 140651778) is bis[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] butanedioate.
What is the SMILES notation for bis[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] butanedioate?
The canonical SMILES for bis[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] butanedioate is CC(C)C(OC(=O)CCC(=O)OC(OC(=O)ON1C(=O)CCC1=O)C(C)C)OC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of bis[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] butanedioate?
The InChIKey is SXSADSUFJFBJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O14/c1-11(2)19(35-21(31)37-23-13(25)5-6-14(23)26)33-17(29)9-10-18(30)34-20(12(3)4)36-22(32)38-24-15(27)7-8-16(24)28/h11-12,19-20H,5-10H2,1-4H3.
What are the key properties of bis[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] butanedioate?
bis[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] butanedioate has a molecular weight of 544.47 g/mol, XLogP of 1.25, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] butanedioate is sourced from PubChem (CID 140651778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).