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

C21H30F3NO4 — CID 118744254

IUPAC5-(methoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCOCC1COCCC12CCN(CCc1ccccc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29NO2.C2HF3O2/c1-21-15-18-16-22-14-10-19(18)8-12-20(13-9-19)11-7-17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-6,18H,7-16H2,1H3;(H,6,7)
InChIKeyXSELPUYELWOFFM-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.63
Rot. Bonds5

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

5-(methoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118744254) has the molecular formula C21H30F3NO4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 5-(methoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(methoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118744254
Molecular FormulaC21H30F3NO4
Molecular Weight417.47 g/mol
Exact Mass417.21
IUPAC Name5-(methoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCOCC1COCCC12CCN(CCc1ccccc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29NO2.C2HF3O2/c1-21-15-18-16-22-14-10-19(18)8-12-20(13-9-19)11-7-17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-6,18H,7-16H2,1H3;(H,6,7)
InChIKeyXSELPUYELWOFFM-UHFFFAOYSA-N
XLogP3.63
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(Methoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane
CID 118744255
(5R)-9-[(3-fluorophenyl)methyl]-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane
CID 97418527
(5S)-9-[(3-fluorophenyl)methyl]-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane
CID 97418528
(5R)-9-[(2-fluorophenyl)methyl]-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane
CID 97418539
(5S)-9-[(2-fluorophenyl)methyl]-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane
CID 97418540
(5R)-5-(ethoxymethyl)-9-[(2-fluorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane
CID 97418641
(5S)-5-(ethoxymethyl)-9-[(2-fluorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane
CID 97418642
5-(Ethoxymethyl)-9-[(2-fluorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane
CID 131654924
9-[(3-Fluorophenyl)methyl]-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane
CID 131657616
9-[(2-Fluorophenyl)methyl]-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane
CID 131661193
7-(2-Phenylethyl)-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155824351
5-(Ethoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155824514

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(methoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118744254) is 5-(methoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(methoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(methoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is COCC1COCCC12CCN(CCc1ccccc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(methoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is XSELPUYELWOFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2.C2HF3O2/c1-21-15-18-16-22-14-10-19(18)8-12-20(13-9-19)11-7-17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-6,18H,7-16H2,1H3;(H,6,7).
What are the key properties of 5-(methoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
5-(methoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 417.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).