5-butyl-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione

C13H19N3O4 — CID 660343

IUPAC5-butyl-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCC1(CN2CCCC2=O)C(=O)NC(=O)NC1=O
InChIInChI=1S/C13H19N3O4/c1-2-3-6-13(8-16-7-4-5-9(16)17)10(18)14-12(20)15-11(13)19/h2-8H2,1H3,(H2,14,15,18,19,20)
InChIKeyOYDKEZHGVJMVHT-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.15
Rot. Bonds5

About 5-butyl-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione

5-butyl-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 660343) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 5-butyl-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-butyl-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID660343
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name5-butyl-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCC1(CN2CCCC2=O)C(=O)NC(=O)NC1=O
InChIInChI=1S/C13H19N3O4/c1-2-3-6-13(8-16-7-4-5-9(16)17)10(18)14-12(20)15-11(13)19/h2-8H2,1H3,(H2,14,15,18,19,20)
InChIKeyOYDKEZHGVJMVHT-UHFFFAOYSA-N
XLogP0.15
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-butyl-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione (CID 660343) is 5-butyl-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-butyl-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-butyl-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione is CCCCC1(CN2CCCC2=O)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-butyl-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is OYDKEZHGVJMVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-2-3-6-13(8-16-7-4-5-9(16)17)10(18)14-12(20)15-11(13)19/h2-8H2,1H3,(H2,14,15,18,19,20).
What are the key properties of 5-butyl-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione?
5-butyl-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 281.31 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-5-[(2-oxopyrrolidin-1-yl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 660343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).