3-ethoxy-8-[(4-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C20H28F3NO4 — CID 118742397

About 3-ethoxy-8-[(4-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-ethoxy-8-[(4-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118742397) has the molecular formula C20H28F3NO4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-ethoxy-8-[(4-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-ethoxy-8-[(4-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
• PubChem CID: 118742397
• Molecular Formula: C20H28F3NO4
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.20
• IUPAC Name: 3-ethoxy-8-[(4-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
• SMILES: CCOC1COC2(CCN(Cc3ccc(C)cc3)CC2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H27NO2.C2HF3O2/c1-3-20-17-12-18(21-14-17)8-10-19(11-9-18)13-16-6-4-15(2)5-7-16;3-2(4,5)1(6)7/h4-7,17H,3,8-14H2,1-2H3;(H,6,7)
• InChIKey: XNDBOIRNHQEJOX-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-8-[(4-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-ethoxy-8-[(4-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118742397) is 3-ethoxy-8-[(4-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-ethoxy-8-[(4-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-ethoxy-8-[(4-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CCOC1COC2(CCN(Cc3ccc(C)cc3)CC2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-ethoxy-8-[(4-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

The InChIKey is XNDBOIRNHQEJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2.C2HF3O2/c1-3-20-17-12-18(21-14-17)8-10-19(11-9-18)13-16-6-4-15(2)5-7-16;3-2(4,5)1(6)7/h4-7,17H,3,8-14H2,1-2H3;(H,6,7).

What are the key properties of 3-ethoxy-8-[(4-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?

3-ethoxy-8-[(4-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 403.44 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-8-[(4-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).