[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C20H26F4N2O6S — CID 126502926

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCN([C@H]1COC2(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC2)C1)S(=O)(=O)Cc1cccc(F)c1
InChIInChI=1S/C20H26F4N2O6S/c1-25(33(29,30)13-14-3-2-4-15(21)9-14)16-10-19(31-12-16)5-7-26(8-6-19)18(28)32-17(11-27)20(22,23)24/h2-4,9,16-17,27H,5-8,10-13H2,1H3/t16-,17-/m1/s1
InChIKeyRRPDHKNGNDSBOG-IAGOWNOFSA-N
MW498.50 g/mol
LogP2.27
Rot. Bonds6

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 126502926) 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] (3R)-3-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID126502926
Molecular FormulaC20H26F4N2O6S
Molecular Weight498.50 g/mol
Exact Mass498.14
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCN([C@H]1COC2(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC2)C1)S(=O)(=O)Cc1cccc(F)c1
InChIInChI=1S/C20H26F4N2O6S/c1-25(33(29,30)13-14-3-2-4-15(21)9-14)16-10-19(31-12-16)5-7-26(8-6-19)18(28)32-17(11-27)20(22,23)24/h2-4,9,16-17,27H,5-8,10-13H2,1H3/t16-,17-/m1/s1
InChIKeyRRPDHKNGNDSBOG-IAGOWNOFSA-N
XLogP2.27
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

US10858373, Example 6
CID 135251265
US10858373, Example 42
CID 135251285
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
[(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] (3S)-3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502734
[(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
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(benzenesulfonamido)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502772
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126502812

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 126502926) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CN([C@H]1COC2(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC2)C1)S(=O)(=O)Cc1cccc(F)c1.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is RRPDHKNGNDSBOG-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H26F4N2O6S/c1-25(33(29,30)13-14-3-2-4-15(21)9-14)16-10-19(31-12-16)5-7-26(8-6-19)18(28)32-17(11-27)20(22,23)24/h2-4,9,16-17,27H,5-8,10-13H2,1H3/t16-,17-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 498.50 g/mol, XLogP of 2.27, 6 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] (3R)-3-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 126502926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).