cyclopentyl-hydroxy-[methyl-[8-(1,1,1-trifluoro-3-hydroxypropan-2-yl)oxycarbonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]sulfanium

C18H30F3N2O5S+ — CID 162618206

About cyclopentyl-hydroxy-[methyl-[8-(1,1,1-trifluoro-3-hydroxypropan-2-yl)oxycarbonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]sulfanium

cyclopentyl-hydroxy-[methyl-[8-(1,1,1-trifluoro-3-hydroxypropan-2-yl)oxycarbonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]sulfanium (PubChem CID 162618206) has the molecular formula C18H30F3N2O5S+ and a molecular weight of 443.51 g/mol. Its IUPAC name is cyclopentyl-hydroxy-[methyl-[8-(1,1,1-trifluoro-3-hydroxypropan-2-yl)oxycarbonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]sulfanium.

Molecular Properties

• Compound Name: cyclopentyl-hydroxy-[methyl-[8-(1,1,1-trifluoro-3-hydroxypropan-2-yl)oxycarbonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]sulfanium
• PubChem CID: 162618206
• Molecular Formula: C18H30F3N2O5S+
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.18
• IUPAC Name: cyclopentyl-hydroxy-[methyl-[8-(1,1,1-trifluoro-3-hydroxypropan-2-yl)oxycarbonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]sulfanium
• SMILES: CN(C1COC2(CCN(C(=O)OC(CO)C(F)(F)F)CC2)C1)[S+](O)C1CCCC1
• InChI: InChI=1S/C18H30F3N2O5S/c1-22(29(26)14-4-2-3-5-14)13-10-17(27-12-13)6-8-23(9-7-17)16(25)28-15(11-24)18(19,20)21/h13-15,24,26H,2-12H2,1H3/q+1
• InChIKey: POGCHUXVFLTEFU-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 82.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-hydroxy-[methyl-[8-(1,1,1-trifluoro-3-hydroxypropan-2-yl)oxycarbonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]sulfanium?

The IUPAC name of cyclopentyl-hydroxy-[methyl-[8-(1,1,1-trifluoro-3-hydroxypropan-2-yl)oxycarbonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]sulfanium (CID 162618206) is cyclopentyl-hydroxy-[methyl-[8-(1,1,1-trifluoro-3-hydroxypropan-2-yl)oxycarbonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]sulfanium.

What is the SMILES notation for cyclopentyl-hydroxy-[methyl-[8-(1,1,1-trifluoro-3-hydroxypropan-2-yl)oxycarbonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]sulfanium?

The canonical SMILES for cyclopentyl-hydroxy-[methyl-[8-(1,1,1-trifluoro-3-hydroxypropan-2-yl)oxycarbonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]sulfanium is CN(C1COC2(CCN(C(=O)OC(CO)C(F)(F)F)CC2)C1)[S+](O)C1CCCC1.

What is the InChIKey of cyclopentyl-hydroxy-[methyl-[8-(1,1,1-trifluoro-3-hydroxypropan-2-yl)oxycarbonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]sulfanium?

The InChIKey is POGCHUXVFLTEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F3N2O5S/c1-22(29(26)14-4-2-3-5-14)13-10-17(27-12-13)6-8-23(9-7-17)16(25)28-15(11-24)18(19,20)21/h13-15,24,26H,2-12H2,1H3/q+1.

What are the key properties of cyclopentyl-hydroxy-[methyl-[8-(1,1,1-trifluoro-3-hydroxypropan-2-yl)oxycarbonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]sulfanium?

cyclopentyl-hydroxy-[methyl-[8-(1,1,1-trifluoro-3-hydroxypropan-2-yl)oxycarbonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]sulfanium has a molecular weight of 443.51 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl-hydroxy-[methyl-[8-(1,1,1-trifluoro-3-hydroxypropan-2-yl)oxycarbonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]sulfanium is sourced from PubChem (CID 162618206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).