8-(2-ethoxyethyl)-2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C20H28F3NO4 — CID 155831329

IUPAC8-(2-ethoxyethyl)-2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCCOCCC1CCOC12CN(Cc1ccccc1C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27NO2.C2HF3O2/c1-3-20-10-8-17-9-11-21-18(17)13-19(14-18)12-16-7-5-4-6-15(16)2;3-2(4,5)1(6)7/h4-7,17H,3,8-14H2,1-2H3;(H,6,7)
InChIKeyHFBPEODQLLKGEK-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.65
Rot. Bonds6

About 8-(2-ethoxyethyl)-2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

8-(2-ethoxyethyl)-2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155831329) has the molecular formula C20H28F3NO4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 8-(2-ethoxyethyl)-2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(2-ethoxyethyl)-2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID155831329
Molecular FormulaC20H28F3NO4
Molecular Weight403.44 g/mol
Exact Mass403.20
IUPAC Name8-(2-ethoxyethyl)-2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCCOCCC1CCOC12CN(Cc1ccccc1C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27NO2.C2HF3O2/c1-3-20-10-8-17-9-11-21-18(17)13-19(14-18)12-16-7-5-4-6-15(16)2;3-2(4,5)1(6)7/h4-7,17H,3,8-14H2,1-2H3;(H,6,7)
InChIKeyHFBPEODQLLKGEK-UHFFFAOYSA-N
XLogP3.65
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-ethoxyethyl)-2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(2-ethoxyethyl)-2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155831329) is 8-(2-ethoxyethyl)-2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(2-ethoxyethyl)-2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(2-ethoxyethyl)-2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is CCOCCC1CCOC12CN(Cc1ccccc1C)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(2-ethoxyethyl)-2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is HFBPEODQLLKGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2.C2HF3O2/c1-3-20-10-8-17-9-11-21-18(17)13-19(14-18)12-16-7-5-4-6-15(16)2;3-2(4,5)1(6)7/h4-7,17H,3,8-14H2,1-2H3;(H,6,7).
What are the key properties of 8-(2-ethoxyethyl)-2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
8-(2-ethoxyethyl)-2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 403.44 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-ethoxyethyl)-2-[(2-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).