[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C16H22F3N3O6S2 — CID 126502923

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-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)c1nccs1
InChIInChI=1S/C16H22F3N3O6S2/c1-21(30(25,26)13-20-4-7-29-13)11-8-15(27-10-11)2-5-22(6-3-15)14(24)28-12(9-23)16(17,18)19/h4,7,11-12,23H,2-3,5-6,8-10H2,1H3/t11-,12-/m1/s1
InChIKeyDAFLPMXLEFQLKX-VXGBXAGGSA-N
MW473.50 g/mol
LogP1.45
Rot. Bonds5

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 126502923) has the molecular formula C16H22F3N3O6S2 and a molecular weight of 473.50 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID126502923
Molecular FormulaC16H22F3N3O6S2
Molecular Weight473.50 g/mol
Exact Mass473.09
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-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)c1nccs1
InChIInChI=1S/C16H22F3N3O6S2/c1-21(30(25,26)13-20-4-7-29-13)11-8-15(27-10-11)2-5-22(6-3-15)14(24)28-12(9-23)16(17,18)19/h4,7,11-12,23H,2-3,5-6,8-10H2,1H3/t11-,12-/m1/s1
InChIKeyDAFLPMXLEFQLKX-VXGBXAGGSA-N
XLogP1.45
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 126502923) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-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-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-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)c1nccs1.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is DAFLPMXLEFQLKX-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H22F3N3O6S2/c1-21(30(25,26)13-20-4-7-29-13)11-8-15(27-10-11)2-5-22(6-3-15)14(24)28-12(9-23)16(17,18)19/h4,7,11-12,23H,2-3,5-6,8-10H2,1H3/t11-,12-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 473.50 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(1,3-thiazol-2-ylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 126502923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).