8-(2,2,2-trifluoroacetyl)-2-oxa-8-azaspiro[4.5]decane-3-carboxylic acid

C11H14F3NO4 — CID 167715074

IUPAC8-(2,2,2-trifluoroacetyl)-2-oxa-8-azaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)C1CC2(CCN(C(=O)C(F)(F)F)CC2)CO1
InChIInChI=1S/C11H14F3NO4/c12-11(13,14)9(18)15-3-1-10(2-4-15)5-7(8(16)17)19-6-10/h7H,1-6H2,(H,16,17)
InChIKeyJXCCCHYZGAGZEW-UHFFFAOYSA-N
MW281.23 g/mol
LogP1.03
Rot. Bonds1

About 8-(2,2,2-trifluoroacetyl)-2-oxa-8-azaspiro[4.5]decane-3-carboxylic acid

8-(2,2,2-trifluoroacetyl)-2-oxa-8-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 167715074) has the molecular formula C11H14F3NO4 and a molecular weight of 281.23 g/mol. Its IUPAC name is 8-(2,2,2-trifluoroacetyl)-2-oxa-8-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-(2,2,2-trifluoroacetyl)-2-oxa-8-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID167715074
Molecular FormulaC11H14F3NO4
Molecular Weight281.23 g/mol
Exact Mass281.09
IUPAC Name8-(2,2,2-trifluoroacetyl)-2-oxa-8-azaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)C1CC2(CCN(C(=O)C(F)(F)F)CC2)CO1
InChIInChI=1S/C11H14F3NO4/c12-11(13,14)9(18)15-3-1-10(2-4-15)5-7(8(16)17)19-6-10/h7H,1-6H2,(H,16,17)
InChIKeyJXCCCHYZGAGZEW-UHFFFAOYSA-N
XLogP1.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-oxaspiro[4.5]decane-3-carboxylic acid
CID 154578314
2,8-dioxaspiro[4.5]decane-3-carboxylic acid
CID 138990940
1-(4,4-difluoropiperidin-1-yl)-2,2,2-trifluoroethanone
CID 45081156
1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylic acid
CID 4552138
2,2,2-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406145
1-(4,4-difluoro-3,3-dihydroxypiperidin-1-yl)-2,2,2-trifluoroethanone
CID 135039672
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone
CID 107300809
2,2-dimethyl-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propan-1-one
CID 126750142
acetic acid;1-(2,2-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2,2,2-trifluoroethanone
CID 86672453
1-(8-ethyl-2,8-diazaspiro[4.5]decan-2-yl)-2,2,2-trifluoroethanone
CID 91172286
2,2,2-trifluoro-1-(4-sulfanylpiperazin-1-yl)ethanone
CID 144646918
2,2,2-trifluoro-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 24744899

Frequently Asked Questions

What is the IUPAC name of 8-(2,2,2-trifluoroacetyl)-2-oxa-8-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-(2,2,2-trifluoroacetyl)-2-oxa-8-azaspiro[4.5]decane-3-carboxylic acid (CID 167715074) is 8-(2,2,2-trifluoroacetyl)-2-oxa-8-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-(2,2,2-trifluoroacetyl)-2-oxa-8-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-(2,2,2-trifluoroacetyl)-2-oxa-8-azaspiro[4.5]decane-3-carboxylic acid is O=C(O)C1CC2(CCN(C(=O)C(F)(F)F)CC2)CO1.
What is the InChIKey of 8-(2,2,2-trifluoroacetyl)-2-oxa-8-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is JXCCCHYZGAGZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO4/c12-11(13,14)9(18)15-3-1-10(2-4-15)5-7(8(16)17)19-6-10/h7H,1-6H2,(H,16,17).
What are the key properties of 8-(2,2,2-trifluoroacetyl)-2-oxa-8-azaspiro[4.5]decane-3-carboxylic acid?
8-(2,2,2-trifluoroacetyl)-2-oxa-8-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 281.23 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2,2-trifluoroacetyl)-2-oxa-8-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 167715074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).