4a-(ethoxymethyl)-6-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid

C18H27F3N2O5 — CID 155823841

IUPAC4a-(ethoxymethyl)-6-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCOCC12CCCOC1CCN(Cc1cc(C)on1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O3.C2HF3O2/c1-3-19-12-16-6-4-8-20-15(16)5-7-18(11-16)10-14-9-13(2)21-17-14;3-2(4,5)1(6)7/h9,15H,3-8,10-12H2,1-2H3;(H,6,7)
InChIKeyROOKFITVJIYOSS-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.02
Rot. Bonds5

About 4a-(ethoxymethyl)-6-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid

4a-(ethoxymethyl)-6-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155823841) has the molecular formula C18H27F3N2O5 and a molecular weight of 408.42 g/mol. Its IUPAC name is 4a-(ethoxymethyl)-6-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4a-(ethoxymethyl)-6-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155823841
Molecular FormulaC18H27F3N2O5
Molecular Weight408.42 g/mol
Exact Mass408.19
IUPAC Name4a-(ethoxymethyl)-6-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCOCC12CCCOC1CCN(Cc1cc(C)on1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O3.C2HF3O2/c1-3-19-12-16-6-4-8-20-15(16)5-7-18(11-16)10-14-9-13(2)21-17-14;3-2(4,5)1(6)7/h9,15H,3-8,10-12H2,1-2H3;(H,6,7)
InChIKeyROOKFITVJIYOSS-UHFFFAOYSA-N
XLogP3.02
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4a-(ethoxymethyl)-6-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4a-(ethoxymethyl)-6-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4a-(ethoxymethyl)-6-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (CID 155823841) is 4a-(ethoxymethyl)-6-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4a-(ethoxymethyl)-6-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4a-(ethoxymethyl)-6-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is CCOCC12CCCOC1CCN(Cc1cc(C)on1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 4a-(ethoxymethyl)-6-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is ROOKFITVJIYOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3.C2HF3O2/c1-3-19-12-16-6-4-8-20-15(16)5-7-18(11-16)10-14-9-13(2)21-17-14;3-2(4,5)1(6)7/h9,15H,3-8,10-12H2,1-2H3;(H,6,7).
What are the key properties of 4a-(ethoxymethyl)-6-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
4a-(ethoxymethyl)-6-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 408.42 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(ethoxymethyl)-6-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).