(2,5-dioxopyrrolidin-1-yl) 3-acetamidopropanoate

C9H12N2O5 — CID 45038076

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C9H12N2O5/c1-6(12)10-5-4-9(15)16-11-7(13)2-3-8(11)14/h2-5H2,1H3,(H,10,12)
InChIKeySFMZMIJBTSYLSN-UHFFFAOYSA-N
MW228.20 g/mol
LogP-0.88
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 3-acetamidopropanoate

(2,5-dioxopyrrolidin-1-yl) 3-acetamidopropanoate (PubChem CID 45038076) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-acetamidopropanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-acetamidopropanoate
PubChem CID45038076
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C9H12N2O5/c1-6(12)10-5-4-9(15)16-11-7(13)2-3-8(11)14/h2-5H2,1H3,(H,10,12)
InChIKeySFMZMIJBTSYLSN-UHFFFAOYSA-N
XLogP-0.88
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-acetamidopropanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-acetamidopropanoate (CID 45038076) is (2,5-dioxopyrrolidin-1-yl) 3-acetamidopropanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-acetamidopropanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-acetamidopropanoate is CC(=O)NCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-acetamidopropanoate?
The InChIKey is SFMZMIJBTSYLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5/c1-6(12)10-5-4-9(15)16-11-7(13)2-3-8(11)14/h2-5H2,1H3,(H,10,12).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-acetamidopropanoate?
(2,5-dioxopyrrolidin-1-yl) 3-acetamidopropanoate has a molecular weight of 228.20 g/mol, XLogP of -0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-acetamidopropanoate is sourced from PubChem (CID 45038076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).