[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate

C16H20F3N3O4S — CID 126502914

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CCN(C(=O)c1nccs1)C2
InChIInChI=1S/C16H20F3N3O4S/c17-16(18,19)11(9-23)26-14(25)21-5-1-15(2-6-21)3-7-22(10-15)13(24)12-20-4-8-27-12/h4,8,11,23H,1-3,5-7,9-10H2/t11-/m1/s1
InChIKeyUJIOPJYYTCBVAQ-LLVKDONJSA-N
MW407.41 g/mol
LogP2.13
Rot. Bonds3

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 126502914) has the molecular formula C16H20F3N3O4S and a molecular weight of 407.41 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID126502914
Molecular FormulaC16H20F3N3O4S
Molecular Weight407.41 g/mol
Exact Mass407.11
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CCN(C(=O)c1nccs1)C2
InChIInChI=1S/C16H20F3N3O4S/c17-16(18,19)11(9-23)26-14(25)21-5-1-15(2-6-21)3-7-22(10-15)13(24)12-20-4-8-27-12/h4,8,11,23H,1-3,5-7,9-10H2/t11-/m1/s1
InChIKeyUJIOPJYYTCBVAQ-LLVKDONJSA-N
XLogP2.13
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 126502914) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate is O=C(O[C@H](CO)C(F)(F)F)N1CCC2(CC1)CCN(C(=O)c1nccs1)C2.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is UJIOPJYYTCBVAQ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20F3N3O4S/c17-16(18,19)11(9-23)26-14(25)21-5-1-15(2-6-21)3-7-22(10-15)13(24)12-20-4-8-27-12/h4,8,11,23H,1-3,5-7,9-10H2/t11-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 407.41 g/mol, XLogP of 2.13, 3 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] 2-(1,3-thiazole-2-carbonyl)-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 126502914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).