3-ethoxy-8-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C17H23F3N2O4 — CID 118744512

IUPAC3-ethoxy-8-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCOC1COC2(CCN(c3ccccn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2.C2HF3O2/c1-2-18-13-11-15(19-12-13)6-9-17(10-7-15)14-5-3-4-8-16-14;3-2(4,5)1(6)7/h3-5,8,13H,2,6-7,9-12H2,1H3;(H,6,7)
InChIKeyPTLCREHWYQUWFV-UHFFFAOYSA-N
MW376.38 g/mol
LogP2.88
Rot. Bonds3

About 3-ethoxy-8-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-ethoxy-8-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118744512) has the molecular formula C17H23F3N2O4 and a molecular weight of 376.38 g/mol. Its IUPAC name is 3-ethoxy-8-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-ethoxy-8-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118744512
Molecular FormulaC17H23F3N2O4
Molecular Weight376.38 g/mol
Exact Mass376.16
IUPAC Name3-ethoxy-8-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCOC1COC2(CCN(c3ccccn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2.C2HF3O2/c1-2-18-13-11-15(19-12-13)6-9-17(10-7-15)14-5-3-4-8-16-14;3-2(4,5)1(6)7/h3-5,8,13H,2,6-7,9-12H2,1H3;(H,6,7)
InChIKeyPTLCREHWYQUWFV-UHFFFAOYSA-N
XLogP2.88
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-8-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-ethoxy-8-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118744512) is 3-ethoxy-8-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-ethoxy-8-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-ethoxy-8-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CCOC1COC2(CCN(c3ccccn3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-ethoxy-8-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is PTLCREHWYQUWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C2HF3O2/c1-2-18-13-11-15(19-12-13)6-9-17(10-7-15)14-5-3-4-8-16-14;3-2(4,5)1(6)7/h3-5,8,13H,2,6-7,9-12H2,1H3;(H,6,7).
What are the key properties of 3-ethoxy-8-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-ethoxy-8-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 376.38 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-8-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).