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

C18H22F4N2O7S — CID 126502777

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

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 126502777) has the molecular formula C18H22F4N2O7S and a molecular weight of 486.44 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
• PubChem CID: 126502777
• Molecular Formula: C18H22F4N2O7S
• Molecular Weight: 486.44 g/mol
• Exact Mass: 486.11
• IUPAC Name: [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
• SMILES: O=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(F)cc1)C(O)CO2
• InChI: InChI=1S/C18H22F4N2O7S/c19-12-1-3-13(4-2-12)32(28,29)24-11-17(30-10-15(24)26)5-7-23(8-6-17)16(27)31-14(9-25)18(20,21)22/h1-4,14-15,25-26H,5-11H2/t14-,15?/m1/s1
• InChIKey: BWSAOBKGVWRLKO-GICMACPYSA-N
• XLogP: 1.06
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.44
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 126502777) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(4-fluorophenyl)sulfonyl-3-hydroxy-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] 4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?

The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is O=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(F)cc1)C(O)CO2.

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

The InChIKey is BWSAOBKGVWRLKO-GICMACPYSA-N. The full InChI is InChI=1S/C18H22F4N2O7S/c19-12-1-3-13(4-2-12)32(28,29)24-11-17(30-10-15(24)26)5-7-23(8-6-17)16(27)31-14(9-25)18(20,21)22/h1-4,14-15,25-26H,5-11H2/t14-,15?/m1/s1.

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

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 486.44 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 126502777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).