tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidine-1-carboxylate

C19H26F3NO4S — CID 59447342

IUPACtert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidine-1-carboxylate
SMILESCC(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H26F3NO4S/c1-13(14-8-10-23(11-9-14)17(24)27-18(2,3)4)28(25,26)16-7-5-6-15(12-16)19(20,21)22/h5-7,12-14H,8-11H2,1-4H3
InChIKeyWJRZPPRNXUNDPS-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.51
Rot. Bonds3

About tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidine-1-carboxylate

tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidine-1-carboxylate (PubChem CID 59447342) has the molecular formula C19H26F3NO4S and a molecular weight of 421.48 g/mol. Its IUPAC name is tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidine-1-carboxylate
PubChem CID59447342
Molecular FormulaC19H26F3NO4S
Molecular Weight421.48 g/mol
Exact Mass421.15
IUPAC Nametert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidine-1-carboxylate
SMILESCC(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H26F3NO4S/c1-13(14-8-10-23(11-9-14)17(24)27-18(2,3)4)28(25,26)16-7-5-6-15(12-16)19(20,21)22/h5-7,12-14H,8-11H2,1-4H3
InChIKeyWJRZPPRNXUNDPS-UHFFFAOYSA-N
XLogP4.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidine-1-carboxylate (CID 59447342) is tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidine-1-carboxylate is CC(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidine-1-carboxylate?
The InChIKey is WJRZPPRNXUNDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO4S/c1-13(14-8-10-23(11-9-14)17(24)27-18(2,3)4)28(25,26)16-7-5-6-15(12-16)19(20,21)22/h5-7,12-14H,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidine-1-carboxylate?
tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidine-1-carboxylate has a molecular weight of 421.48 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidine-1-carboxylate is sourced from PubChem (CID 59447342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).