3-(4-methylphenyl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2,4-dione;2,2,2-trifluoroacetic acid

C18H19F3N2O5 — CID 69185938

IUPAC3-(4-methylphenyl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2,4-dione;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2C(=O)OC3(CN4CCC3CC4)C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N2O3.C2HF3O2/c1-11-2-4-13(5-3-11)18-14(19)16(21-15(18)20)10-17-8-6-12(16)7-9-17;3-2(4,5)1(6)7/h2-5,12H,6-10H2,1H3;(H,6,7)
InChIKeyKNMNYRBHIPVEEJ-UHFFFAOYSA-N
MW400.35 g/mol
LogP2.58
Rot. Bonds1

About 3-(4-methylphenyl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2,4-dione;2,2,2-trifluoroacetic acid

3-(4-methylphenyl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 69185938) has the molecular formula C18H19F3N2O5 and a molecular weight of 400.35 g/mol. Its IUPAC name is 3-(4-methylphenyl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2,4-dione;2,2,2-trifluoroacetic acid
PubChem CID69185938
Molecular FormulaC18H19F3N2O5
Molecular Weight400.35 g/mol
Exact Mass400.12
IUPAC Name3-(4-methylphenyl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2,4-dione;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2C(=O)OC3(CN4CCC3CC4)C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N2O3.C2HF3O2/c1-11-2-4-13(5-3-11)18-14(19)16(21-15(18)20)10-17-8-6-12(16)7-9-17;3-2(4,5)1(6)7/h2-5,12H,6-10H2,1H3;(H,6,7)
InChIKeyKNMNYRBHIPVEEJ-UHFFFAOYSA-N
XLogP2.58
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-methylphenyl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2,4-dione;2,2,2-trifluoroacetic acid (CID 69185938) is 3-(4-methylphenyl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-methylphenyl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-methylphenyl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2,4-dione;2,2,2-trifluoroacetic acid is Cc1ccc(N2C(=O)OC3(CN4CCC3CC4)C2=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-methylphenyl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is KNMNYRBHIPVEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3.C2HF3O2/c1-11-2-4-13(5-3-11)18-14(19)16(21-15(18)20)10-17-8-6-12(16)7-9-17;3-2(4,5)1(6)7/h2-5,12H,6-10H2,1H3;(H,6,7).
What are the key properties of 3-(4-methylphenyl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2,4-dione;2,2,2-trifluoroacetic acid?
3-(4-methylphenyl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 400.35 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69185938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).