3-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C17H23F3N2O3 — CID 118562587

IUPAC3-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCC1COC2(CCNCC2)CN1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O.C2HF3O2/c1-13-11-18-15(7-9-16-10-8-15)12-17(13)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,13,16H,7-12H2,1H3;(H,6,7)
InChIKeyBVIWBXMKIXPWBU-UHFFFAOYSA-N
MW360.38 g/mol
LogP2.67
Rot. Bonds1

About 3-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

3-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118562587) has the molecular formula C17H23F3N2O3 and a molecular weight of 360.38 g/mol. Its IUPAC name is 3-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118562587
Molecular FormulaC17H23F3N2O3
Molecular Weight360.38 g/mol
Exact Mass360.17
IUPAC Name3-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCC1COC2(CCNCC2)CN1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O.C2HF3O2/c1-13-11-18-15(7-9-16-10-8-15)12-17(13)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,13,16H,7-12H2,1H3;(H,6,7)
InChIKeyBVIWBXMKIXPWBU-UHFFFAOYSA-N
XLogP2.67
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118562587) is 3-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is CC1COC2(CCNCC2)CN1c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is BVIWBXMKIXPWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O.C2HF3O2/c1-13-11-18-15(7-9-16-10-8-15)12-17(13)14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,13,16H,7-12H2,1H3;(H,6,7).
What are the key properties of 3-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
3-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 360.38 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118562587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).