3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate

C15H20F6NO7S- — CID 140854960

IUPAC3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C15H21F6NO7S/c1-12(2,3)29-11(24)22-6-4-9(5-7-22)10(23)28-13(14(16,17)18,15(19,20)21)8-30(25,26)27/h9H,4-8H2,1-3H3,(H,25,26,27)/p-1
InChIKeyJFTOEBHEHDZYHO-UHFFFAOYSA-M
MW472.38 g/mol
LogP2.59
Rot. Bonds4

About 3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate

3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 140854960) has the molecular formula C15H20F6NO7S- and a molecular weight of 472.38 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID140854960
Molecular FormulaC15H20F6NO7S-
Molecular Weight472.38 g/mol
Exact Mass472.09
IUPAC Name3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C15H21F6NO7S/c1-12(2,3)29-11(24)22-6-4-9(5-7-22)10(23)28-13(14(16,17)18,15(19,20)21)8-30(25,26)27/h9H,4-8H2,1-3H3,(H,25,26,27)/p-1
InChIKeyJFTOEBHEHDZYHO-UHFFFAOYSA-M
XLogP2.59
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate (CID 140854960) is 3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate is CC(C)(C)OC(=O)N1CCC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?
The InChIKey is JFTOEBHEHDZYHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21F6NO7S/c1-12(2,3)29-11(24)22-6-4-9(5-7-22)10(23)28-13(14(16,17)18,15(19,20)21)8-30(25,26)27/h9H,4-8H2,1-3H3,(H,25,26,27)/p-1.
What are the key properties of 3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?
3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 472.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 140854960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).