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

C18H23F3N2O6S — CID 126502717

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CN(S(=O)(=O)c1ccccc1)CCO2
InChIInChI=1S/C18H23F3N2O6S/c19-18(20,21)15(12-24)29-16(25)22-8-6-17(7-9-22)13-23(10-11-28-17)30(26,27)14-4-2-1-3-5-14/h1-5,15,24H,6-13H2/t15-/m1/s1
InChIKeyYFYOGHZZCZKHAV-OAHLLOKOSA-N
MW452.45 g/mol
LogP1.60
Rot. Bonds4

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

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 126502717) has the molecular formula C18H23F3N2O6S and a molecular weight of 452.45 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID126502717
Molecular FormulaC18H23F3N2O6S
Molecular Weight452.45 g/mol
Exact Mass452.12
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CN(S(=O)(=O)c1ccccc1)CCO2
InChIInChI=1S/C18H23F3N2O6S/c19-18(20,21)15(12-24)29-16(25)22-8-6-17(7-9-22)13-23(10-11-28-17)30(26,27)14-4-2-1-3-5-14/h1-5,15,24H,6-13H2/t15-/m1/s1
InChIKeyYFYOGHZZCZKHAV-OAHLLOKOSA-N
XLogP1.60
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10858373, Example 1
CID 135238382
US10858373, Example 2
CID 135238398
Carbamate derivative 9
CID 126502770
Carbamate derivative 15
CID 126502896
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126506273
(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
[(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] 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] (3S)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502734
[(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
(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 126502717) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonyl)-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-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonyl)-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)c1ccccc1)CCO2.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is YFYOGHZZCZKHAV-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23F3N2O6S/c19-18(20,21)15(12-24)29-16(25)22-8-6-17(7-9-22)13-23(10-11-28-17)30(26,27)14-4-2-1-3-5-14/h1-5,15,24H,6-13H2/t15-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 452.45 g/mol, XLogP of 1.60, 4 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] 4-(benzenesulfonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 126502717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).