3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C18H28F3N3O4 — CID 155843136

IUPAC3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCCC1COC2(CCN(Cc3nccn3C)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O2.C2HF3O2/c1-18-9-6-17-15(18)12-19-7-4-16(5-8-19)11-14(13-21-16)3-10-20-2;3-2(4,5)1(6)7/h6,9,14H,3-5,7-8,10-13H2,1-2H3;(H,6,7)
InChIKeyGLTIUARWVUERQD-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.46
Rot. Bonds5

About 3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155843136) has the molecular formula C18H28F3N3O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155843136
Molecular FormulaC18H28F3N3O4
Molecular Weight407.43 g/mol
Exact Mass407.20
IUPAC Name3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCCC1COC2(CCN(Cc3nccn3C)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O2.C2HF3O2/c1-18-9-6-17-15(18)12-19-7-4-16(5-8-19)11-14(13-21-16)3-10-20-2;3-2(4,5)1(6)7/h6,9,14H,3-5,7-8,10-13H2,1-2H3;(H,6,7)
InChIKeyGLTIUARWVUERQD-UHFFFAOYSA-N
XLogP2.46
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155843136) is 3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COCCC1COC2(CCN(Cc3nccn3C)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is GLTIUARWVUERQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2.C2HF3O2/c1-18-9-6-17-15(18)12-19-7-4-16(5-8-19)11-14(13-21-16)3-10-20-2;3-2(4,5)1(6)7/h6,9,14H,3-5,7-8,10-13H2,1-2H3;(H,6,7).
What are the key properties of 3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 407.43 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).