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

C13H19NO4 — CID 43386025

IUPAC2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1C(=O)CC2(CCCC2)C1=O
InChIInChI=1S/C13H19NO4/c1-8(2)10(11(16)17)14-9(15)7-13(12(14)18)5-3-4-6-13/h8,10H,3-7H2,1-2H3,(H,16,17)
InChIKeyDTYKHTYPIYXNJE-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.41
Rot. Bonds3

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

2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid (PubChem CID 43386025) 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)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid
PubChem CID43386025
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1C(=O)CC2(CCCC2)C1=O
InChIInChI=1S/C13H19NO4/c1-8(2)10(11(16)17)14-9(15)7-13(12(14)18)5-3-4-6-13/h8,10H,3-7H2,1-2H3,(H,16,17)
InChIKeyDTYKHTYPIYXNJE-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
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)-3-methylbutanoic acid?
The IUPAC name of 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid (CID 43386025) is 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid is CC(C)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)-3-methylbutanoic acid?
The InChIKey is DTYKHTYPIYXNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8(2)10(11(16)17)14-9(15)7-13(12(14)18)5-3-4-6-13/h8,10H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid?
2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.41, 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)-3-methylbutanoic acid is sourced from PubChem (CID 43386025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).