[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C20H26F4N2O6S — CID 126502747

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 126502747) has the molecular formula C20H26F4N2O6S and a molecular weight of 498.50 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
• PubChem CID: 126502747
• Molecular Formula: C20H26F4N2O6S
• Molecular Weight: 498.50 g/mol
• Exact Mass: 498.14
• IUPAC Name: [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
• SMILES: CCC1CN(S(=O)(=O)c2ccc(F)cc2)CC2(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC2)O1
• InChI: InChI=1S/C20H26F4N2O6S/c1-2-15-11-26(33(29,30)16-5-3-14(21)4-6-16)13-19(32-15)7-9-25(10-8-19)18(28)31-17(12-27)20(22,23)24/h3-6,15,17,27H,2,7-13H2,1H3/t15?,17-/m1/s1
• InChIKey: UCMQLLYFKBRYEV-OMOCHNIRSA-N
• XLogP: 2.52
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.50
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?

The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 126502747) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?

The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is CCC1CN(S(=O)(=O)c2ccc(F)cc2)CC2(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC2)O1.

What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?

The InChIKey is UCMQLLYFKBRYEV-OMOCHNIRSA-N. The full InChI is InChI=1S/C20H26F4N2O6S/c1-2-15-11-26(33(29,30)16-5-3-14(21)4-6-16)13-19(32-15)7-9-25(10-8-19)18(28)31-17(12-27)20(22,23)24/h3-6,15,17,27H,2,7-13H2,1H3/t15?,17-/m1/s1.

What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 498.50 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-ethyl-4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 126502747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).