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

C22H32F3NO4 — CID 155824514

IUPAC5-(ethoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCCOCC1COCCC12CCN(CCc1ccccc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31NO2.C2HF3O2/c1-2-22-16-19-17-23-15-11-20(19)9-13-21(14-10-20)12-8-18-6-4-3-5-7-18;3-2(4,5)1(6)7/h3-7,19H,2,8-17H2,1H3;(H,6,7)
InChIKeyBWTYZQRIDGWPCH-UHFFFAOYSA-N
MW431.50 g/mol
LogP4.02
Rot. Bonds6

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

5-(ethoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155824514) has the molecular formula C22H32F3NO4 and a molecular weight of 431.50 g/mol. Its IUPAC name is 5-(ethoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(ethoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155824514
Molecular FormulaC22H32F3NO4
Molecular Weight431.50 g/mol
Exact Mass431.23
IUPAC Name5-(ethoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCCOCC1COCCC12CCN(CCc1ccccc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31NO2.C2HF3O2/c1-2-22-16-19-17-23-15-11-20(19)9-13-21(14-10-20)12-8-18-6-4-3-5-7-18;3-2(4,5)1(6)7/h3-7,19H,2,8-17H2,1H3;(H,6,7)
InChIKeyBWTYZQRIDGWPCH-UHFFFAOYSA-N
XLogP4.02
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(ethoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(ethoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155824514) is 5-(ethoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(ethoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(ethoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is CCOCC1COCCC12CCN(CCc1ccccc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(ethoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is BWTYZQRIDGWPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2.C2HF3O2/c1-2-22-16-19-17-23-15-11-20(19)9-13-21(14-10-20)12-8-18-6-4-3-5-7-18;3-2(4,5)1(6)7/h3-7,19H,2,8-17H2,1H3;(H,6,7).
What are the key properties of 5-(ethoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
5-(ethoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 431.50 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).