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

C19H26F3NO4 — CID 118743848

IUPAC3-methoxy-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOC1COC2(CCN(Cc3ccccc3C)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25NO2.C2HF3O2/c1-14-5-3-4-6-15(14)12-18-9-7-17(8-10-18)11-16(19-2)13-20-17;3-2(4,5)1(6)7/h3-6,16H,7-13H2,1-2H3;(H,6,7)
InChIKeyONJNOOGJYNWOTQ-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.40
Rot. Bonds3

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

3-methoxy-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118743848) has the molecular formula C19H26F3NO4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 3-methoxy-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methoxy-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118743848
Molecular FormulaC19H26F3NO4
Molecular Weight389.41 g/mol
Exact Mass389.18
IUPAC Name3-methoxy-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOC1COC2(CCN(Cc3ccccc3C)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25NO2.C2HF3O2/c1-14-5-3-4-6-15(14)12-18-9-7-17(8-10-18)11-16(19-2)13-20-17;3-2(4,5)1(6)7/h3-6,16H,7-13H2,1-2H3;(H,6,7)
InChIKeyONJNOOGJYNWOTQ-UHFFFAOYSA-N
XLogP3.40
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methoxy-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118743848) is 3-methoxy-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methoxy-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methoxy-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COC1COC2(CCN(Cc3ccccc3C)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methoxy-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is ONJNOOGJYNWOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2.C2HF3O2/c1-14-5-3-4-6-15(14)12-18-9-7-17(8-10-18)11-16(19-2)13-20-17;3-2(4,5)1(6)7/h3-6,16H,7-13H2,1-2H3;(H,6,7).
What are the key properties of 3-methoxy-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-methoxy-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 389.41 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).