[2-(2,5-dioxopyrrolidin-1-yl)acetyl] propanoate

C9H11NO5 — CID 141130803

IUPAC[2-(2,5-dioxopyrrolidin-1-yl)acetyl] propanoate
SMILESCCC(=O)OC(=O)CN1C(=O)CCC1=O
InChIInChI=1S/C9H11NO5/c1-2-8(13)15-9(14)5-10-6(11)3-4-7(10)12/h2-5H2,1H3
InChIKeyTUYMVCRRMSGNJG-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.38
Rot. Bonds3

About [2-(2,5-dioxopyrrolidin-1-yl)acetyl] propanoate

[2-(2,5-dioxopyrrolidin-1-yl)acetyl] propanoate (PubChem CID 141130803) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is [2-(2,5-dioxopyrrolidin-1-yl)acetyl] propanoate.

Molecular Properties

Compound Name[2-(2,5-dioxopyrrolidin-1-yl)acetyl] propanoate
PubChem CID141130803
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name[2-(2,5-dioxopyrrolidin-1-yl)acetyl] propanoate
SMILESCCC(=O)OC(=O)CN1C(=O)CCC1=O
InChIInChI=1S/C9H11NO5/c1-2-8(13)15-9(14)5-10-6(11)3-4-7(10)12/h2-5H2,1H3
InChIKeyTUYMVCRRMSGNJG-UHFFFAOYSA-N
XLogP-0.38
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dioxopyrrolidin-1-yl)acetyl] propanoate?
The IUPAC name of [2-(2,5-dioxopyrrolidin-1-yl)acetyl] propanoate (CID 141130803) is [2-(2,5-dioxopyrrolidin-1-yl)acetyl] propanoate.
What is the SMILES notation for [2-(2,5-dioxopyrrolidin-1-yl)acetyl] propanoate?
The canonical SMILES for [2-(2,5-dioxopyrrolidin-1-yl)acetyl] propanoate is CCC(=O)OC(=O)CN1C(=O)CCC1=O.
What is the InChIKey of [2-(2,5-dioxopyrrolidin-1-yl)acetyl] propanoate?
The InChIKey is TUYMVCRRMSGNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5/c1-2-8(13)15-9(14)5-10-6(11)3-4-7(10)12/h2-5H2,1H3.
What are the key properties of [2-(2,5-dioxopyrrolidin-1-yl)acetyl] propanoate?
[2-(2,5-dioxopyrrolidin-1-yl)acetyl] propanoate has a molecular weight of 213.19 g/mol, XLogP of -0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dioxopyrrolidin-1-yl)acetyl] propanoate is sourced from PubChem (CID 141130803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).