(1,1,1,3,3-pentafluoro-4-hydroxybutan-2-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C19H22F6N2O6S — CID 126502748

IUPAC(1,1,1,3,3-pentafluoro-4-hydroxybutan-2-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)CO)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(F)cc1)CCO2
InChIInChI=1S/C19H22F6N2O6S/c20-13-1-3-14(4-2-13)34(30,31)27-9-10-32-17(11-27)5-7-26(8-6-17)16(29)33-15(19(23,24)25)18(21,22)12-28/h1-4,15,28H,5-12H2
InChIKeyJIQIKWGYXWPRRN-UHFFFAOYSA-N
MW520.45 g/mol
LogP2.38
Rot. Bonds5

About (1,1,1,3,3-pentafluoro-4-hydroxybutan-2-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

(1,1,1,3,3-pentafluoro-4-hydroxybutan-2-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 126502748) has the molecular formula C19H22F6N2O6S and a molecular weight of 520.45 g/mol. Its IUPAC name is (1,1,1,3,3-pentafluoro-4-hydroxybutan-2-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Name(1,1,1,3,3-pentafluoro-4-hydroxybutan-2-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID126502748
Molecular FormulaC19H22F6N2O6S
Molecular Weight520.45 g/mol
Exact Mass520.11
IUPAC Name(1,1,1,3,3-pentafluoro-4-hydroxybutan-2-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)CO)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(F)cc1)CCO2
InChIInChI=1S/C19H22F6N2O6S/c20-13-1-3-14(4-2-13)34(30,31)27-9-10-32-17(11-27)5-7-26(8-6-17)16(29)33-15(19(23,24)25)18(21,22)12-28/h1-4,15,28H,5-12H2
InChIKeyJIQIKWGYXWPRRN-UHFFFAOYSA-N
XLogP2.38
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.45
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1,1,1,3,3-pentafluoro-4-hydroxybutan-2-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate with MolForge

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Related Compounds

US10858373, Example 1
CID 135238382
US10858373, Example 2
CID 135238398
US10858373, Example 6
CID 135251265
Carbamate derivative 15
CID 126502896
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 3-[benzenesulfonyl(propan-2-yl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 168324517
[(2R)-1,1,1-trifluorobutan-2-yl] (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502693
[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502702
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126502717
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4-fluorophenyl)sulfonyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126502725
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(3-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126502728
[(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
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[benzenesulfonyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502756

Frequently Asked Questions

What is the IUPAC name of (1,1,1,3,3-pentafluoro-4-hydroxybutan-2-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of (1,1,1,3,3-pentafluoro-4-hydroxybutan-2-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 126502748) is (1,1,1,3,3-pentafluoro-4-hydroxybutan-2-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for (1,1,1,3,3-pentafluoro-4-hydroxybutan-2-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for (1,1,1,3,3-pentafluoro-4-hydroxybutan-2-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)CO)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(F)cc1)CCO2.
What is the InChIKey of (1,1,1,3,3-pentafluoro-4-hydroxybutan-2-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is JIQIKWGYXWPRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6N2O6S/c20-13-1-3-14(4-2-13)34(30,31)27-9-10-32-17(11-27)5-7-26(8-6-17)16(29)33-15(19(23,24)25)18(21,22)12-28/h1-4,15,28H,5-12H2.
What are the key properties of (1,1,1,3,3-pentafluoro-4-hydroxybutan-2-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
(1,1,1,3,3-pentafluoro-4-hydroxybutan-2-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 520.45 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1,3,3-pentafluoro-4-hydroxybutan-2-yl) 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 126502748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).