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

C12H14F3NO4 — CID 79792174

IUPAC2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(C(=O)O)(N1C(=O)CC2(CCCC2)C1=O)C(F)(F)F
InChIInChI=1S/C12H14F3NO4/c1-10(9(19)20,12(13,14)15)16-7(17)6-11(8(16)18)4-2-3-5-11/h2-6H2,1H3,(H,19,20)
InChIKeyMMOLCYVFNKGJJR-UHFFFAOYSA-N
MW293.24 g/mol
LogP1.71
Rot. Bonds2

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

2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79792174) has the molecular formula C12H14F3NO4 and a molecular weight of 293.24 g/mol. Its IUPAC name is 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79792174
Molecular FormulaC12H14F3NO4
Molecular Weight293.24 g/mol
Exact Mass293.09
IUPAC Name2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(C(=O)O)(N1C(=O)CC2(CCCC2)C1=O)C(F)(F)F
InChIInChI=1S/C12H14F3NO4/c1-10(9(19)20,12(13,14)15)16-7(17)6-11(8(16)18)4-2-3-5-11/h2-6H2,1H3,(H,19,20)
InChIKeyMMOLCYVFNKGJJR-UHFFFAOYSA-N
XLogP1.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 51.71
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)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79792174) is 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid is CC(C(=O)O)(N1C(=O)CC2(CCCC2)C1=O)C(F)(F)F.
What is the InChIKey of 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is MMOLCYVFNKGJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4/c1-10(9(19)20,12(13,14)15)16-7(17)6-11(8(16)18)4-2-3-5-11/h2-6H2,1H3,(H,19,20).
What are the key properties of 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 293.24 g/mol, XLogP of 1.71, 2 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)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79792174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).