1-butan-2-yl-3-(1,4-dioxan-2-ylmethylamino)pyrrolidine-2,5-dione

C13H22N2O4 — CID 54907502

IUPAC1-butan-2-yl-3-(1,4-dioxan-2-ylmethylamino)pyrrolidine-2,5-dione
SMILESCCC(C)N1C(=O)CC(NCC2COCCO2)C1=O
InChIInChI=1S/C13H22N2O4/c1-3-9(2)15-12(16)6-11(13(15)17)14-7-10-8-18-4-5-19-10/h9-11,14H,3-8H2,1-2H3
InChIKeySIQWNUDKLKDUIY-UHFFFAOYSA-N
MW270.33 g/mol
LogP-0.08
Rot. Bonds5

About 1-butan-2-yl-3-(1,4-dioxan-2-ylmethylamino)pyrrolidine-2,5-dione

1-butan-2-yl-3-(1,4-dioxan-2-ylmethylamino)pyrrolidine-2,5-dione (PubChem CID 54907502) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-butan-2-yl-3-(1,4-dioxan-2-ylmethylamino)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-butan-2-yl-3-(1,4-dioxan-2-ylmethylamino)pyrrolidine-2,5-dione
PubChem CID54907502
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name1-butan-2-yl-3-(1,4-dioxan-2-ylmethylamino)pyrrolidine-2,5-dione
SMILESCCC(C)N1C(=O)CC(NCC2COCCO2)C1=O
InChIInChI=1S/C13H22N2O4/c1-3-9(2)15-12(16)6-11(13(15)17)14-7-10-8-18-4-5-19-10/h9-11,14H,3-8H2,1-2H3
InChIKeySIQWNUDKLKDUIY-UHFFFAOYSA-N
XLogP-0.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-0.08
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 1-butan-2-yl-3-(1,4-dioxan-2-ylmethylamino)pyrrolidine-2,5-dione?
The IUPAC name of 1-butan-2-yl-3-(1,4-dioxan-2-ylmethylamino)pyrrolidine-2,5-dione (CID 54907502) is 1-butan-2-yl-3-(1,4-dioxan-2-ylmethylamino)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-butan-2-yl-3-(1,4-dioxan-2-ylmethylamino)pyrrolidine-2,5-dione?
The canonical SMILES for 1-butan-2-yl-3-(1,4-dioxan-2-ylmethylamino)pyrrolidine-2,5-dione is CCC(C)N1C(=O)CC(NCC2COCCO2)C1=O.
What is the InChIKey of 1-butan-2-yl-3-(1,4-dioxan-2-ylmethylamino)pyrrolidine-2,5-dione?
The InChIKey is SIQWNUDKLKDUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-3-9(2)15-12(16)6-11(13(15)17)14-7-10-8-18-4-5-19-10/h9-11,14H,3-8H2,1-2H3.
What are the key properties of 1-butan-2-yl-3-(1,4-dioxan-2-ylmethylamino)pyrrolidine-2,5-dione?
1-butan-2-yl-3-(1,4-dioxan-2-ylmethylamino)pyrrolidine-2,5-dione has a molecular weight of 270.33 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(1,4-dioxan-2-ylmethylamino)pyrrolidine-2,5-dione is sourced from PubChem (CID 54907502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).