2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-3-methylbutanoic acid

C12H19N3O4 — CID 82149091

IUPAC2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1C(=O)NC2(CCNCC2)C1=O
InChIInChI=1S/C12H19N3O4/c1-7(2)8(9(16)17)15-10(18)12(14-11(15)19)3-5-13-6-4-12/h7-8,13H,3-6H2,1-2H3,(H,14,19)(H,16,17)
InChIKeyYRAGXSFSTULQFC-UHFFFAOYSA-N
MW269.30 g/mol
LogP-0.23
Rot. Bonds3

About 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-3-methylbutanoic acid

2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-3-methylbutanoic acid (PubChem CID 82149091) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-3-methylbutanoic acid
PubChem CID82149091
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1C(=O)NC2(CCNCC2)C1=O
InChIInChI=1S/C12H19N3O4/c1-7(2)8(9(16)17)15-10(18)12(14-11(15)19)3-5-13-6-4-12/h7-8,13H,3-6H2,1-2H3,(H,14,19)(H,16,17)
InChIKeyYRAGXSFSTULQFC-UHFFFAOYSA-N
XLogP-0.23
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-3-methylbutanoic 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 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-3-methylbutanoic acid (CID 82149091) is 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-3-methylbutanoic acid is CC(C)C(C(=O)O)N1C(=O)NC2(CCNCC2)C1=O.
What is the InChIKey of 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-3-methylbutanoic acid?
The InChIKey is YRAGXSFSTULQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-7(2)8(9(16)17)15-10(18)12(14-11(15)19)3-5-13-6-4-12/h7-8,13H,3-6H2,1-2H3,(H,14,19)(H,16,17).
What are the key properties of 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-3-methylbutanoic acid?
2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-3-methylbutanoic acid has a molecular weight of 269.30 g/mol, XLogP of -0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)-3-methylbutanoic acid is sourced from PubChem (CID 82149091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).