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

C15H21F6NO7S — CID 134384496

IUPAC3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
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)
InChIKeyJFTOEBHEHDZYHO-UHFFFAOYSA-N
MW473.39 g/mol
LogP2.93
Rot. Bonds4

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

3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 134384496) has the molecular formula C15H21F6NO7S and a molecular weight of 473.39 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-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID134384496
Molecular FormulaC15H21F6NO7S
Molecular Weight473.39 g/mol
Exact Mass473.09
IUPAC Name3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
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)
InChIKeyJFTOEBHEHDZYHO-UHFFFAOYSA-N
XLogP2.93
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (CID 134384496) is 3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.
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-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid 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-sulfonic acid?
The InChIKey is JFTOEBHEHDZYHO-UHFFFAOYSA-N. 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).
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-sulfonic acid?
3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 473.39 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-sulfonic acid is sourced from PubChem (CID 134384496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).