2-methyl-3-oxo-3-[9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]propanoic acid

C13H18F3NO3 — CID 122066936

IUPAC2-methyl-3-oxo-3-[9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]propanoic acid
SMILESCC(C(=O)O)C(=O)N1CCC(C(F)(F)F)C2(CCC2)C1
InChIInChI=1S/C13H18F3NO3/c1-8(11(19)20)10(18)17-6-3-9(13(14,15)16)12(7-17)4-2-5-12/h8-9H,2-7H2,1H3,(H,19,20)
InChIKeyKPDNBCFOKVCEQZ-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.29
Rot. Bonds2

About 2-methyl-3-oxo-3-[9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]propanoic acid

2-methyl-3-oxo-3-[9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]propanoic acid (PubChem CID 122066936) has the molecular formula C13H18F3NO3 and a molecular weight of 293.28 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]propanoic acid
PubChem CID122066936
Molecular FormulaC13H18F3NO3
Molecular Weight293.28 g/mol
Exact Mass293.12
IUPAC Name2-methyl-3-oxo-3-[9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]propanoic acid
SMILESCC(C(=O)O)C(=O)N1CCC(C(F)(F)F)C2(CCC2)C1
InChIInChI=1S/C13H18F3NO3/c1-8(11(19)20)10(18)17-6-3-9(13(14,15)16)12(7-17)4-2-5-12/h8-9H,2-7H2,1H3,(H,19,20)
InChIKeyKPDNBCFOKVCEQZ-UHFFFAOYSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-[9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]propanoic acid (CID 122066936) is 2-methyl-3-oxo-3-[9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-[9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-[9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]propanoic acid is CC(C(=O)O)C(=O)N1CCC(C(F)(F)F)C2(CCC2)C1.
What is the InChIKey of 2-methyl-3-oxo-3-[9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]propanoic acid?
The InChIKey is KPDNBCFOKVCEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3/c1-8(11(19)20)10(18)17-6-3-9(13(14,15)16)12(7-17)4-2-5-12/h8-9H,2-7H2,1H3,(H,19,20).
What are the key properties of 2-methyl-3-oxo-3-[9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]propanoic acid?
2-methyl-3-oxo-3-[9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]propanoic acid has a molecular weight of 293.28 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-[9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]propanoic acid is sourced from PubChem (CID 122066936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).