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

C18H23ClF3NO4 — CID 118743838

IUPAC8-[(3-chlorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOC1COC2(CCN(Cc3cccc(Cl)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22ClNO2.C2HF3O2/c1-19-15-10-16(20-12-15)5-7-18(8-6-16)11-13-3-2-4-14(17)9-13;3-2(4,5)1(6)7/h2-4,9,15H,5-8,10-12H2,1H3;(H,6,7)
InChIKeySOFPGPHXHYKGMX-UHFFFAOYSA-N
MW409.83 g/mol
LogP3.74
Rot. Bonds3

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

8-[(3-chlorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118743838) has the molecular formula C18H23ClF3NO4 and a molecular weight of 409.83 g/mol. Its IUPAC name is 8-[(3-chlorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(3-chlorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118743838
Molecular FormulaC18H23ClF3NO4
Molecular Weight409.83 g/mol
Exact Mass409.13
IUPAC Name8-[(3-chlorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOC1COC2(CCN(Cc3cccc(Cl)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22ClNO2.C2HF3O2/c1-19-15-10-16(20-12-15)5-7-18(8-6-16)11-13-3-2-4-14(17)9-13;3-2(4,5)1(6)7/h2-4,9,15H,5-8,10-12H2,1H3;(H,6,7)
InChIKeySOFPGPHXHYKGMX-UHFFFAOYSA-N
XLogP3.74
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-[(3-chlorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

8-[(4-Chlorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane
CID 118743836
8-[(3-Chlorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane
CID 118743839
8-[(2-Chlorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane
CID 118744287
3-Ethoxy-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742390
3-Ethoxy-8-[(4-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742397
8-[(4-Chlorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743835
8-[(2-Fluorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743844
3-Methoxy-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743848
3-Ethoxy-8-[(3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743997
8-[(2-Chlorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118744286
9-[(5-Chloro-2-fluorophenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-OL
CID 124051802
9-[(3-Chloro-2-fluorophenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-OL
CID 124051804

Frequently Asked Questions

What is the IUPAC name of 8-[(3-chlorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(3-chlorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118743838) is 8-[(3-chlorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(3-chlorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(3-chlorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COC1COC2(CCN(Cc3cccc(Cl)c3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(3-chlorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is SOFPGPHXHYKGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2.C2HF3O2/c1-19-15-10-16(20-12-15)5-7-18(8-6-16)11-13-3-2-4-14(17)9-13;3-2(4,5)1(6)7/h2-4,9,15H,5-8,10-12H2,1H3;(H,6,7).
What are the key properties of 8-[(3-chlorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-[(3-chlorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 409.83 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-chlorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).