[(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C19H19F4N3O6 — CID 127021767

About [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127021767) has the molecular formula C19H19F4N3O6 and a molecular weight of 461.37 g/mol. Its IUPAC name is [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 127021767
• Molecular Formula: C19H19F4N3O6
• Molecular Weight: 461.37 g/mol
• Exact Mass: 461.12
• IUPAC Name: [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cnoc1)N1CCC[C@]2(C[C@H](Oc3ncccc3F)CO2)C1
• InChI: InChI=1S/C17H18FN3O4.C2HF3O2/c18-14-3-1-5-19-15(14)25-13-7-17(23-10-13)4-2-6-21(11-17)16(22)12-8-20-24-9-12;3-2(4,5)1(6)7/h1,3,5,8-9,13H,2,4,6-7,10-11H2;(H,6,7)/t13-,17-;/m0./s1
• InChIKey: QSMMGSDPRRZWPK-KYLFUZKPSA-N
• XLogP: 2.68
• TPSA: 114.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.37
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 127021767) is [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cnoc1)N1CCC[C@]2(C[C@H](Oc3ncccc3F)CO2)C1.

What is the InChIKey of [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is QSMMGSDPRRZWPK-KYLFUZKPSA-N. The full InChI is InChI=1S/C17H18FN3O4.C2HF3O2/c18-14-3-1-5-19-15(14)25-13-7-17(23-10-13)4-2-6-21(11-17)16(22)12-8-20-24-9-12;3-2(4,5)1(6)7/h1,3,5,8-9,13H,2,4,6-7,10-11H2;(H,6,7)/t13-,17-;/m0./s1.

What are the key properties of [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid?

[(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 461.37 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).