4-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)butanoic acid

C12H18N2O5 — CID 18408290

IUPAC4-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)butanoic acid
SMILESCCC(C)C1(CCCC(=O)O)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H18N2O5/c1-3-7(2)12(6-4-5-8(15)16)9(17)13-11(19)14-10(12)18/h7H,3-6H2,1-2H3,(H,15,16)(H2,13,14,17,18,19)
InChIKeyVXRXQQOWYRQWAS-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.64
Rot. Bonds6

About 4-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)butanoic acid

4-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)butanoic acid (PubChem CID 18408290) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is 4-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)butanoic acid
PubChem CID18408290
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name4-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)butanoic acid
SMILESCCC(C)C1(CCCC(=O)O)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H18N2O5/c1-3-7(2)12(6-4-5-8(15)16)9(17)13-11(19)14-10(12)18/h7H,3-6H2,1-2H3,(H,15,16)(H2,13,14,17,18,19)
InChIKeyVXRXQQOWYRQWAS-UHFFFAOYSA-N
XLogP0.64
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)butanoic acid?
The IUPAC name of 4-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)butanoic acid (CID 18408290) is 4-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)butanoic acid.
What is the SMILES notation for 4-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)butanoic acid?
The canonical SMILES for 4-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)butanoic acid is CCC(C)C1(CCCC(=O)O)C(=O)NC(=O)NC1=O.
What is the InChIKey of 4-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)butanoic acid?
The InChIKey is VXRXQQOWYRQWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-3-7(2)12(6-4-5-8(15)16)9(17)13-11(19)14-10(12)18/h7H,3-6H2,1-2H3,(H,15,16)(H2,13,14,17,18,19).
What are the key properties of 4-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)butanoic acid?
4-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)butanoic acid has a molecular weight of 270.28 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)butanoic acid is sourced from PubChem (CID 18408290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).