1-oxa-8-azaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid

C10H14F3NO4 — CID 169448913

IUPAC1-oxa-8-azaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COC2(CCNCC2)C1
InChIInChI=1S/C8H13NO2.C2HF3O2/c10-7-5-8(11-6-7)1-3-9-4-2-8;3-2(4,5)1(6)7/h9H,1-6H2;(H,6,7)
InChIKeyIPFXXTZZFONJMV-UHFFFAOYSA-N
MW269.22 g/mol
LogP0.73
Rot. Bonds

About 1-oxa-8-azaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid

1-oxa-8-azaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 169448913) has the molecular formula C10H14F3NO4 and a molecular weight of 269.22 g/mol. Its IUPAC name is 1-oxa-8-azaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-oxa-8-azaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
PubChem CID169448913
Molecular FormulaC10H14F3NO4
Molecular Weight269.22 g/mol
Exact Mass269.09
IUPAC Name1-oxa-8-azaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COC2(CCNCC2)C1
InChIInChI=1S/C8H13NO2.C2HF3O2/c10-7-5-8(11-6-7)1-3-9-4-2-8;3-2(4,5)1(6)7/h9H,1-6H2;(H,6,7)
InChIKeyIPFXXTZZFONJMV-UHFFFAOYSA-N
XLogP0.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-oxa-8-azaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 22507707
12-ethyl-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one;2,2,2-trifluoroacetic acid
CID 118560861
piperazine;bis(2,2,2-trifluoroacetic acid)
CID 88726631
4-(aminomethyl)piperidin-4-ol;bis(2,2,2-trifluoroacetic acid)
CID 155165177
1,3,8-triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid
CID 68564691
4-(hydroxymethyl)piperidin-4-ol;2,2,2-trifluoroacetic acid
CID 67270916
azepane;2,2,2-trifluoroacetic acid;hydrate
CID 157278760
pyrrolidine;2,2,2-trifluoroacetic acid
CID 56840277
2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 175831728
3-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118562587
4-propan-2-ylpiperidin-4-ol;2,2,2-trifluoroacetic acid
CID 68600448
3-methylidene-1-oxa-4,9-diazaspiro[5.5]undecane
CID 121419912

Frequently Asked Questions

What is the IUPAC name of 1-oxa-8-azaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-oxa-8-azaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid (CID 169448913) is 1-oxa-8-azaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-oxa-8-azaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-oxa-8-azaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1COC2(CCNCC2)C1.
What is the InChIKey of 1-oxa-8-azaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is IPFXXTZZFONJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2.C2HF3O2/c10-7-5-8(11-6-7)1-3-9-4-2-8;3-2(4,5)1(6)7/h9H,1-6H2;(H,6,7).
What are the key properties of 1-oxa-8-azaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
1-oxa-8-azaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 269.22 g/mol, XLogP of 0.73, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-8-azaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 169448913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).