2-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

C21H23F6N3O7 — CID 155861543

About 2-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

2-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155861543) has the molecular formula C21H23F6N3O7 and a molecular weight of 543.42 g/mol. Its IUPAC name is 2-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155861543
• Molecular Formula: C21H23F6N3O7
• Molecular Weight: 543.42 g/mol
• Exact Mass: 543.14
• IUPAC Name: 2-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cc(CN2CC3(C2)OCCC3COc2ccccn2)no1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H21N3O3.2C2HF3O2/c1-13-8-15(19-23-13)9-20-11-17(12-20)14(5-7-22-17)10-21-16-4-2-3-6-18-16;2*3-2(4,5)1(6)7/h2-4,6,8,14H,5,7,9-12H2,1H3;2*(H,6,7)
• InChIKey: XBKNQHWTDAYACH-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 135.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.42
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (CID 155861543) is 2-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is Cc1cc(CN2CC3(C2)OCCC3COc2ccccn2)no1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XBKNQHWTDAYACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3.2C2HF3O2/c1-13-8-15(19-23-13)9-20-11-17(12-20)14(5-7-22-17)10-21-16-4-2-3-6-18-16;2*3-2(4,5)1(6)7/h2-4,6,8,14H,5,7,9-12H2,1H3;2*(H,6,7).

What are the key properties of 2-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

2-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 543.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-methyl-1,2-oxazol-3-yl)methyl]-8-(pyridin-2-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155861543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).