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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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).