3-(1,4-dioxan-2-ylmethylamino)-1-propan-2-ylpyrrolidine-2,5-dione

C12H20N2O4 — CID 54907550

IUPAC3-(1,4-dioxan-2-ylmethylamino)-1-propan-2-ylpyrrolidine-2,5-dione
SMILESCC(C)N1C(=O)CC(NCC2COCCO2)C1=O
InChIInChI=1S/C12H20N2O4/c1-8(2)14-11(15)5-10(12(14)16)13-6-9-7-17-3-4-18-9/h8-10,13H,3-7H2,1-2H3
InChIKeyOZBXQDXHGHUPML-UHFFFAOYSA-N
MW256.30 g/mol
LogP-0.47
Rot. Bonds4

About 3-(1,4-dioxan-2-ylmethylamino)-1-propan-2-ylpyrrolidine-2,5-dione

3-(1,4-dioxan-2-ylmethylamino)-1-propan-2-ylpyrrolidine-2,5-dione (PubChem CID 54907550) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-(1,4-dioxan-2-ylmethylamino)-1-propan-2-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1,4-dioxan-2-ylmethylamino)-1-propan-2-ylpyrrolidine-2,5-dione
PubChem CID54907550
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name3-(1,4-dioxan-2-ylmethylamino)-1-propan-2-ylpyrrolidine-2,5-dione
SMILESCC(C)N1C(=O)CC(NCC2COCCO2)C1=O
InChIInChI=1S/C12H20N2O4/c1-8(2)14-11(15)5-10(12(14)16)13-6-9-7-17-3-4-18-9/h8-10,13H,3-7H2,1-2H3
InChIKeyOZBXQDXHGHUPML-UHFFFAOYSA-N
XLogP-0.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.47
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 3-(1,4-dioxan-2-ylmethylamino)-1-propan-2-ylpyrrolidine-2,5-dione?
The IUPAC name of 3-(1,4-dioxan-2-ylmethylamino)-1-propan-2-ylpyrrolidine-2,5-dione (CID 54907550) is 3-(1,4-dioxan-2-ylmethylamino)-1-propan-2-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1,4-dioxan-2-ylmethylamino)-1-propan-2-ylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(1,4-dioxan-2-ylmethylamino)-1-propan-2-ylpyrrolidine-2,5-dione is CC(C)N1C(=O)CC(NCC2COCCO2)C1=O.
What is the InChIKey of 3-(1,4-dioxan-2-ylmethylamino)-1-propan-2-ylpyrrolidine-2,5-dione?
The InChIKey is OZBXQDXHGHUPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-8(2)14-11(15)5-10(12(14)16)13-6-9-7-17-3-4-18-9/h8-10,13H,3-7H2,1-2H3.
What are the key properties of 3-(1,4-dioxan-2-ylmethylamino)-1-propan-2-ylpyrrolidine-2,5-dione?
3-(1,4-dioxan-2-ylmethylamino)-1-propan-2-ylpyrrolidine-2,5-dione has a molecular weight of 256.30 g/mol, XLogP of -0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxan-2-ylmethylamino)-1-propan-2-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 54907550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).