tert-butyl 2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate

C20H26F3NO5S — CID 58348219

IUPACtert-butyl 2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CCC1=O
InChIInChI=1S/C20H26F3NO5S/c1-18(2,3)29-17(26)24-12-14(9-10-16(24)25)19(4,5)30(27,28)15-8-6-7-13(11-15)20(21,22)23/h6-8,11,14H,9-10,12H2,1-5H3
InChIKeyPMBOZUKTHBWFES-UHFFFAOYSA-N
MW449.49 g/mol
LogP4.43
Rot. Bonds3

About tert-butyl 2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate

tert-butyl 2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate (PubChem CID 58348219) has the molecular formula C20H26F3NO5S and a molecular weight of 449.49 g/mol. Its IUPAC name is tert-butyl 2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate
PubChem CID58348219
Molecular FormulaC20H26F3NO5S
Molecular Weight449.49 g/mol
Exact Mass449.15
IUPAC Nametert-butyl 2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CCC1=O
InChIInChI=1S/C20H26F3NO5S/c1-18(2,3)29-17(26)24-12-14(9-10-16(24)25)19(4,5)30(27,28)15-8-6-7-13(11-15)20(21,22)23/h6-8,11,14H,9-10,12H2,1-5H3
InChIKeyPMBOZUKTHBWFES-UHFFFAOYSA-N
XLogP4.43
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate (CID 58348219) is tert-butyl 2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CCC1=O.
What is the InChIKey of tert-butyl 2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate?
The InChIKey is PMBOZUKTHBWFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3NO5S/c1-18(2,3)29-17(26)24-12-14(9-10-16(24)25)19(4,5)30(27,28)15-8-6-7-13(11-15)20(21,22)23/h6-8,11,14H,9-10,12H2,1-5H3.
What are the key properties of tert-butyl 2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate?
tert-butyl 2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate has a molecular weight of 449.49 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58348219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).