[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C17H25F3N4O6S — CID 126502922

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-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)c1cnn(C)c1
InChIInChI=1S/C17H25F3N4O6S/c1-22-9-13(8-21-22)31(27,28)23(2)12-7-16(29-11-12)3-5-24(6-4-16)15(26)30-14(10-25)17(18,19)20/h8-9,12,14,25H,3-7,10-11H2,1-2H3/t12-,14-/m1/s1
InChIKeyCQZPDXRYHYMNQZ-TZMCWYRMSA-N
MW470.47 g/mol
LogP0.72
Rot. Bonds5

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 126502922) has the molecular formula C17H25F3N4O6S and a molecular weight of 470.47 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-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-methylpyrazol-4-yl)sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID126502922
Molecular FormulaC17H25F3N4O6S
Molecular Weight470.47 g/mol
Exact Mass470.14
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-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)c1cnn(C)c1
InChIInChI=1S/C17H25F3N4O6S/c1-22-9-13(8-21-22)31(27,28)23(2)12-7-16(29-11-12)3-5-24(6-4-16)15(26)30-14(10-25)17(18,19)20/h8-9,12,14,25H,3-7,10-11H2,1-2H3/t12-,14-/m1/s1
InChIKeyCQZPDXRYHYMNQZ-TZMCWYRMSA-N
XLogP0.72
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate with MolForge

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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-methylpyrazol-4-yl)sulfonylamino]-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-methylpyrazol-4-yl)sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 126502922) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-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-methylpyrazol-4-yl)sulfonylamino]-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-methylpyrazol-4-yl)sulfonylamino]-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)c1cnn(C)c1.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is CQZPDXRYHYMNQZ-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H25F3N4O6S/c1-22-9-13(8-21-22)31(27,28)23(2)12-7-16(29-11-12)3-5-24(6-4-16)15(26)30-14(10-25)17(18,19)20/h8-9,12,14,25H,3-7,10-11H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 470.47 g/mol, XLogP of 0.72, 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-methylpyrazol-4-yl)sulfonylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 126502922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).