1-[(3R,5R)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-methylsulfonylpropan-1-one

C17H23FN2O5S — CID 155875338

About 1-[(3R,5R)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-methylsulfonylpropan-1-one

1-[(3R,5R)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-methylsulfonylpropan-1-one (PubChem CID 155875338) has the molecular formula C17H23FN2O5S and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-[(3R,5R)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(3R,5R)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-methylsulfonylpropan-1-one
• PubChem CID: 155875338
• Molecular Formula: C17H23FN2O5S
• Molecular Weight: 386.45 g/mol
• Exact Mass: 386.13
• IUPAC Name: 1-[(3R,5R)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-methylsulfonylpropan-1-one
• SMILES: CS(=O)(=O)CCC(=O)N1CCC[C@@]2(C[C@@H](Oc3ncccc3F)CO2)C1
• InChI: InChI=1S/C17H23FN2O5S/c1-26(22,23)9-5-15(21)20-8-3-6-17(12-20)10-13(11-24-17)25-16-14(18)4-2-7-19-16/h2,4,7,13H,3,5-6,8-12H2,1H3/t13-,17-/m1/s1
• InChIKey: RHEMTAZCDTVPRU-CXAGYDPISA-N
• XLogP: 1.18
• TPSA: 85.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.45
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-methylsulfonylpropan-1-one?

The IUPAC name of 1-[(3R,5R)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-methylsulfonylpropan-1-one (CID 155875338) is 1-[(3R,5R)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-methylsulfonylpropan-1-one.

What is the SMILES notation for 1-[(3R,5R)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-methylsulfonylpropan-1-one?

The canonical SMILES for 1-[(3R,5R)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-methylsulfonylpropan-1-one is CS(=O)(=O)CCC(=O)N1CCC[C@@]2(C[C@@H](Oc3ncccc3F)CO2)C1.

What is the InChIKey of 1-[(3R,5R)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-methylsulfonylpropan-1-one?

The InChIKey is RHEMTAZCDTVPRU-CXAGYDPISA-N. The full InChI is InChI=1S/C17H23FN2O5S/c1-26(22,23)9-5-15(21)20-8-3-6-17(12-20)10-13(11-24-17)25-16-14(18)4-2-7-19-16/h2,4,7,13H,3,5-6,8-12H2,1H3/t13-,17-/m1/s1.

What are the key properties of 1-[(3R,5R)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-methylsulfonylpropan-1-one?

1-[(3R,5R)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 386.45 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5R)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 155875338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).