2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-2-methylbutanoic acid

C13H19NO4 — CID 79792587

IUPAC2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)N1C(=O)CC2(CCCC2)C1=O
InChIInChI=1S/C13H19NO4/c1-3-12(2,11(17)18)14-9(15)8-13(10(14)16)6-4-5-7-13/h3-8H2,1-2H3,(H,17,18)
InChIKeyUMUAQANEJOAGQJ-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.56
Rot. Bonds3

About 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-2-methylbutanoic acid

2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-2-methylbutanoic acid (PubChem CID 79792587) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-2-methylbutanoic acid
PubChem CID79792587
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)N1C(=O)CC2(CCCC2)C1=O
InChIInChI=1S/C13H19NO4/c1-3-12(2,11(17)18)14-9(15)8-13(10(14)16)6-4-5-7-13/h3-8H2,1-2H3,(H,17,18)
InChIKeyUMUAQANEJOAGQJ-UHFFFAOYSA-N
XLogP1.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-2-methylbutanoic acid?
The IUPAC name of 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-2-methylbutanoic acid (CID 79792587) is 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-2-methylbutanoic acid.
What is the SMILES notation for 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-2-methylbutanoic acid?
The canonical SMILES for 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-2-methylbutanoic acid is CCC(C)(C(=O)O)N1C(=O)CC2(CCCC2)C1=O.
What is the InChIKey of 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-2-methylbutanoic acid?
The InChIKey is UMUAQANEJOAGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-12(2,11(17)18)14-9(15)8-13(10(14)16)6-4-5-7-13/h3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-2-methylbutanoic acid?
2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-2-methylbutanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-2-methylbutanoic acid is sourced from PubChem (CID 79792587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).