3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(methoxymethyl) propanedioate

C9H11NO7 — CID 159591316

IUPAC3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(methoxymethyl) propanedioate
SMILESCOCOC(=O)CC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C9H11NO7/c1-15-5-16-8(13)4-9(14)17-10-6(11)2-3-7(10)12/h2-5H2,1H3
InChIKeyXZJYFLLTEJJUNJ-UHFFFAOYSA-N
MW245.19 g/mol
LogP-0.87
Rot. Bonds5

About 3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(methoxymethyl) propanedioate

3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(methoxymethyl) propanedioate (PubChem CID 159591316) has the molecular formula C9H11NO7 and a molecular weight of 245.19 g/mol. Its IUPAC name is 3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(methoxymethyl) propanedioate.

Molecular Properties

Compound Name3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(methoxymethyl) propanedioate
PubChem CID159591316
Molecular FormulaC9H11NO7
Molecular Weight245.19 g/mol
Exact Mass245.05
IUPAC Name3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(methoxymethyl) propanedioate
SMILESCOCOC(=O)CC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C9H11NO7/c1-15-5-16-8(13)4-9(14)17-10-6(11)2-3-7(10)12/h2-5H2,1H3
InChIKeyXZJYFLLTEJJUNJ-UHFFFAOYSA-N
XLogP-0.87
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-(methoxymethoxycarbonylamino)acetate
CID 21014625
(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate
CID 10352427
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530
bis[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl] propanedioate
CID 153431412
1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) propanedioate
CID 126608619
(2,5-dioxopyrrolidin-1-yl) 2-methoxyethyl carbonate
CID 59130156
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 89254876
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 51340983
(2,5-dioxopyrrolidin-1-yl) 2-[2-(2-methoxyethoxy)ethoxy]acetate
CID 71356458
(2,5-dioxopyrrolidin-1-yl) 7-methoxyheptanoate
CID 90394451
(2,5-dioxopyrrolidin-1-yl) 3-oxo-3-(propylamino)propanoate
CID 121327288

Frequently Asked Questions

What is the IUPAC name of 3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(methoxymethyl) propanedioate?
The IUPAC name of 3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(methoxymethyl) propanedioate (CID 159591316) is 3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(methoxymethyl) propanedioate.
What is the SMILES notation for 3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(methoxymethyl) propanedioate?
The canonical SMILES for 3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(methoxymethyl) propanedioate is COCOC(=O)CC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(methoxymethyl) propanedioate?
The InChIKey is XZJYFLLTEJJUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO7/c1-15-5-16-8(13)4-9(14)17-10-6(11)2-3-7(10)12/h2-5H2,1H3.
What are the key properties of 3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(methoxymethyl) propanedioate?
3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(methoxymethyl) propanedioate has a molecular weight of 245.19 g/mol, XLogP of -0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(methoxymethyl) propanedioate is sourced from PubChem (CID 159591316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).