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

C17H29F3N2O6S — CID 126502924

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

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(2-methylpropylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 126502924) has the molecular formula C17H29F3N2O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(2-methylpropylsulfonyl)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(2-methylpropylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• PubChem CID: 126502924
• Molecular Formula: C17H29F3N2O6S
• Molecular Weight: 446.49 g/mol
• Exact Mass: 446.17
• IUPAC Name: [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(2-methylpropylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• SMILES: CC(C)CS(=O)(=O)N(C)[C@H]1COC2(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC2)C1
• InChI: InChI=1S/C17H29F3N2O6S/c1-12(2)11-29(25,26)21(3)13-8-16(27-10-13)4-6-22(7-5-16)15(24)28-14(9-23)17(18,19)20/h12-14,23H,4-11H2,1-3H3/t13-,14-/m1/s1
• InChIKey: MRVFNWQWIUSXOB-ZIAGYGMSSA-N
• XLogP: 1.59
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.49
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(2-methylpropylsulfonyl)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(2-methylpropylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 126502924) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(2-methylpropylsulfonyl)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(2-methylpropylsulfonyl)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(2-methylpropylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)CS(=O)(=O)N(C)[C@H]1COC2(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC2)C1.

What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(2-methylpropylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

The InChIKey is MRVFNWQWIUSXOB-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H29F3N2O6S/c1-12(2)11-29(25,26)21(3)13-8-16(27-10-13)4-6-22(7-5-16)15(24)28-14(9-23)17(18,19)20/h12-14,23H,4-11H2,1-3H3/t13-,14-/m1/s1.

What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(2-methylpropylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl(2-methylpropylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 446.49 g/mol, XLogP of 1.59, 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-[methyl(2-methylpropylsulfonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 126502924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).