5-(methoxymethyl)-9-[(3-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C19H28F3NO4S — CID 155847881

IUPAC5-(methoxymethyl)-9-[(3-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCOCC1COCCC12CCN(Cc1sccc1C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27NO2S.C2HF3O2/c1-14-3-10-21-16(14)11-18-7-4-17(5-8-18)6-9-20-13-15(17)12-19-2;3-2(4,5)1(6)7/h3,10,15H,4-9,11-13H2,1-2H3;(H,6,7)
InChIKeyPYINMHVCCCSHOW-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.95
Rot. Bonds4

About 5-(methoxymethyl)-9-[(3-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

5-(methoxymethyl)-9-[(3-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155847881) has the molecular formula C19H28F3NO4S and a molecular weight of 423.50 g/mol. Its IUPAC name is 5-(methoxymethyl)-9-[(3-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(methoxymethyl)-9-[(3-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155847881
Molecular FormulaC19H28F3NO4S
Molecular Weight423.50 g/mol
Exact Mass423.17
IUPAC Name5-(methoxymethyl)-9-[(3-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCOCC1COCCC12CCN(Cc1sccc1C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27NO2S.C2HF3O2/c1-14-3-10-21-16(14)11-18-7-4-17(5-8-18)6-9-20-13-15(17)12-19-2;3-2(4,5)1(6)7/h3,10,15H,4-9,11-13H2,1-2H3;(H,6,7)
InChIKeyPYINMHVCCCSHOW-UHFFFAOYSA-N
XLogP3.95
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(methoxymethyl)-9-[(6-methyl-2-pyridinyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155847593
5-(methoxymethyl)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155853740
1-[4-(methoxymethyl)-8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 91922136
(5S)-5-(methoxymethyl)-9-[(2-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane
CID 97475433
(3R,5S)-3-methoxy-9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155828698
(5S)-5-(methoxymethyl)-9-[(5-methylfuran-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane
CID 97418481
N-[[(3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155831643
(5R,7S)-2-[(3-methylthiophen-2-yl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155846226
(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(3-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonane
CID 97487027
(5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155851278
N-[[(5R,7S)-2-[(3-methylthiophen-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155824525
3-[2-[(3aS,7aR)-5-[(3-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155845702

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-9-[(3-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(methoxymethyl)-9-[(3-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155847881) is 5-(methoxymethyl)-9-[(3-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(methoxymethyl)-9-[(3-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(methoxymethyl)-9-[(3-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is COCC1COCCC12CCN(Cc1sccc1C)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(methoxymethyl)-9-[(3-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is PYINMHVCCCSHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S.C2HF3O2/c1-14-3-10-21-16(14)11-18-7-4-17(5-8-18)6-9-20-13-15(17)12-19-2;3-2(4,5)1(6)7/h3,10,15H,4-9,11-13H2,1-2H3;(H,6,7).
What are the key properties of 5-(methoxymethyl)-9-[(3-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
5-(methoxymethyl)-9-[(3-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 423.50 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-9-[(3-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).