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

C12H17N3O4 — CID 4968726

IUPAC5-[(2-oxopyrrolidin-1-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione
SMILESCCCC1(CN2CCCC2=O)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H17N3O4/c1-2-5-12(7-15-6-3-4-8(15)16)9(17)13-11(19)14-10(12)18/h2-7H2,1H3,(H2,13,14,17,18,19)
InChIKeyBOORNOKGOYYVMT-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.24
Rot. Bonds4

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

5-[(2-oxopyrrolidin-1-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione (PubChem CID 4968726) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 5-[(2-oxopyrrolidin-1-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2-oxopyrrolidin-1-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione
PubChem CID4968726
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name5-[(2-oxopyrrolidin-1-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione
SMILESCCCC1(CN2CCCC2=O)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H17N3O4/c1-2-5-12(7-15-6-3-4-8(15)16)9(17)13-11(19)14-10(12)18/h2-7H2,1H3,(H2,13,14,17,18,19)
InChIKeyBOORNOKGOYYVMT-UHFFFAOYSA-N
XLogP-0.24
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.24
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-[(2-oxopyrrolidin-1-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2-oxopyrrolidin-1-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione (CID 4968726) is 5-[(2-oxopyrrolidin-1-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2-oxopyrrolidin-1-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2-oxopyrrolidin-1-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione is CCCC1(CN2CCCC2=O)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-[(2-oxopyrrolidin-1-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione?
The InChIKey is BOORNOKGOYYVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-5-12(7-15-6-3-4-8(15)16)9(17)13-11(19)14-10(12)18/h2-7H2,1H3,(H2,13,14,17,18,19).
What are the key properties of 5-[(2-oxopyrrolidin-1-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione?
5-[(2-oxopyrrolidin-1-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione has a molecular weight of 267.28 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-oxopyrrolidin-1-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4968726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).