3-(oxan-4-ylmethylamino)-1-propylpyrrolidine-2,5-dione

C13H22N2O3 — CID 63726836

IUPAC3-(oxan-4-ylmethylamino)-1-propylpyrrolidine-2,5-dione
SMILESCCCN1C(=O)CC(NCC2CCOCC2)C1=O
InChIInChI=1S/C13H22N2O3/c1-2-5-15-12(16)8-11(13(15)17)14-9-10-3-6-18-7-4-10/h10-11,14H,2-9H2,1H3
InChIKeyARIRVWQYKJVGHR-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.54
Rot. Bonds5

About 3-(oxan-4-ylmethylamino)-1-propylpyrrolidine-2,5-dione

3-(oxan-4-ylmethylamino)-1-propylpyrrolidine-2,5-dione (PubChem CID 63726836) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-(oxan-4-ylmethylamino)-1-propylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(oxan-4-ylmethylamino)-1-propylpyrrolidine-2,5-dione
PubChem CID63726836
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name3-(oxan-4-ylmethylamino)-1-propylpyrrolidine-2,5-dione
SMILESCCCN1C(=O)CC(NCC2CCOCC2)C1=O
InChIInChI=1S/C13H22N2O3/c1-2-5-15-12(16)8-11(13(15)17)14-9-10-3-6-18-7-4-10/h10-11,14H,2-9H2,1H3
InChIKeyARIRVWQYKJVGHR-UHFFFAOYSA-N
XLogP0.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylmethylamino)-1-propylpyrrolidine-2,5-dione?
The IUPAC name of 3-(oxan-4-ylmethylamino)-1-propylpyrrolidine-2,5-dione (CID 63726836) is 3-(oxan-4-ylmethylamino)-1-propylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(oxan-4-ylmethylamino)-1-propylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(oxan-4-ylmethylamino)-1-propylpyrrolidine-2,5-dione is CCCN1C(=O)CC(NCC2CCOCC2)C1=O.
What is the InChIKey of 3-(oxan-4-ylmethylamino)-1-propylpyrrolidine-2,5-dione?
The InChIKey is ARIRVWQYKJVGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-2-5-15-12(16)8-11(13(15)17)14-9-10-3-6-18-7-4-10/h10-11,14H,2-9H2,1H3.
What are the key properties of 3-(oxan-4-ylmethylamino)-1-propylpyrrolidine-2,5-dione?
3-(oxan-4-ylmethylamino)-1-propylpyrrolidine-2,5-dione has a molecular weight of 254.33 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylmethylamino)-1-propylpyrrolidine-2,5-dione is sourced from PubChem (CID 63726836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).