4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid

C13H19NO4 — CID 81065581

IUPAC4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)CN1C(=O)CC2(CCCC2)C1=O
InChIInChI=1S/C13H19NO4/c1-9(6-11(16)17)8-14-10(15)7-13(12(14)18)4-2-3-5-13/h9H,2-8H2,1H3,(H,16,17)
InChIKeyXQWYITLJOAYAGB-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.42
Rot. Bonds4

About 4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid

4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid (PubChem CID 81065581) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid
PubChem CID81065581
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)CN1C(=O)CC2(CCCC2)C1=O
InChIInChI=1S/C13H19NO4/c1-9(6-11(16)17)8-14-10(15)7-13(12(14)18)4-2-3-5-13/h9H,2-8H2,1H3,(H,16,17)
InChIKeyXQWYITLJOAYAGB-UHFFFAOYSA-N
XLogP1.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.42
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 4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid?
The IUPAC name of 4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid (CID 81065581) is 4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for 4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid?
The canonical SMILES for 4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid is CC(CC(=O)O)CN1C(=O)CC2(CCCC2)C1=O.
What is the InChIKey of 4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid?
The InChIKey is XQWYITLJOAYAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9(6-11(16)17)8-14-10(15)7-13(12(14)18)4-2-3-5-13/h9H,2-8H2,1H3,(H,16,17).
What are the key properties of 4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid?
4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 81065581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).