4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] 1-O-(methylcarbamoyloxymethyl) butanedioate

C13H16N2O11 — CID 118982470

IUPAC4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] 1-O-(methylcarbamoyloxymethyl) butanedioate
SMILESCNC(=O)OCOC(=O)CCC(=O)OCOC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H16N2O11/c1-14-12(20)24-6-22-10(18)4-5-11(19)23-7-25-13(21)26-15-8(16)2-3-9(15)17/h2-7H2,1H3,(H,14,20)
InChIKeyCMSWJIJDYSHCMC-UHFFFAOYSA-N
MW376.27 g/mol
LogP-0.66
Rot. Bonds8

About 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] 1-O-(methylcarbamoyloxymethyl) butanedioate

4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] 1-O-(methylcarbamoyloxymethyl) butanedioate (PubChem CID 118982470) has the molecular formula C13H16N2O11 and a molecular weight of 376.27 g/mol. Its IUPAC name is 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] 1-O-(methylcarbamoyloxymethyl) butanedioate.

Molecular Properties

Compound Name4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] 1-O-(methylcarbamoyloxymethyl) butanedioate
PubChem CID118982470
Molecular FormulaC13H16N2O11
Molecular Weight376.27 g/mol
Exact Mass376.08
IUPAC Name4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] 1-O-(methylcarbamoyloxymethyl) butanedioate
SMILESCNC(=O)OCOC(=O)CCC(=O)OCOC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H16N2O11/c1-14-12(20)24-6-22-10(18)4-5-11(19)23-7-25-13(21)26-15-8(16)2-3-9(15)17/h2-7H2,1H3,(H,14,20)
InChIKeyCMSWJIJDYSHCMC-UHFFFAOYSA-N
XLogP-0.66
TPSA163.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.27
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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Related Compounds

1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate
CID 90379430
(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 88531063
(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 5-(2-methylprop-2-enoylamino)pentanoate
CID 90373410
(2,5-dioxopyrrolidin-1-yl) 2-(methoxymethoxycarbonylamino)acetate
CID 21014625
3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(methoxymethyl) propanedioate
CID 159591316
bis(2,5-dioxopyrrolidin-1-yl) 4,7-dioxodecanedioate
CID 87362127
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-methylcarbamate;methane
CID 160607141
(2,5-dioxopyrrolidin-1-yl) 2-methoxyethyl carbonate
CID 59130156
(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoate
CID 78324260
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) 2-methylpropyl carbonate
CID 19911288
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] 1-O-(methylcarbamoyloxymethyl) butanedioate?
The IUPAC name of 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] 1-O-(methylcarbamoyloxymethyl) butanedioate (CID 118982470) is 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] 1-O-(methylcarbamoyloxymethyl) butanedioate.
What is the SMILES notation for 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] 1-O-(methylcarbamoyloxymethyl) butanedioate?
The canonical SMILES for 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] 1-O-(methylcarbamoyloxymethyl) butanedioate is CNC(=O)OCOC(=O)CCC(=O)OCOC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] 1-O-(methylcarbamoyloxymethyl) butanedioate?
The InChIKey is CMSWJIJDYSHCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O11/c1-14-12(20)24-6-22-10(18)4-5-11(19)23-7-25-13(21)26-15-8(16)2-3-9(15)17/h2-7H2,1H3,(H,14,20).
What are the key properties of 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] 1-O-(methylcarbamoyloxymethyl) butanedioate?
4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] 1-O-(methylcarbamoyloxymethyl) butanedioate has a molecular weight of 376.27 g/mol, XLogP of -0.66, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] 1-O-(methylcarbamoyloxymethyl) butanedioate is sourced from PubChem (CID 118982470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).