tert-butyl 4-[(1S)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate

C21H28FN3O6S — CID 24862850

IUPACtert-butyl 4-[(1S)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
SMILESC[C@H](OC1CCN(C(=O)OC(C)(C)C)CC1)c1nc(-c2ccc(S(C)(=O)=O)c(F)c2)no1
InChIInChI=1S/C21H28FN3O6S/c1-13(29-15-8-10-25(11-9-15)20(26)30-21(2,3)4)19-23-18(24-31-19)14-6-7-17(16(22)12-14)32(5,27)28/h6-7,12-13,15H,8-11H2,1-5H3/t13-/m0/s1
InChIKeyFDYIABOYSPSXAU-ZDUSSCGKSA-N
MW469.54 g/mol
LogP3.76
Rot. Bonds5

About tert-butyl 4-[(1S)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate

tert-butyl 4-[(1S)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate (PubChem CID 24862850) has the molecular formula C21H28FN3O6S and a molecular weight of 469.54 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1S)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
PubChem CID24862850
Molecular FormulaC21H28FN3O6S
Molecular Weight469.54 g/mol
Exact Mass469.17
IUPAC Nametert-butyl 4-[(1S)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
SMILESC[C@H](OC1CCN(C(=O)OC(C)(C)C)CC1)c1nc(-c2ccc(S(C)(=O)=O)c(F)c2)no1
InChIInChI=1S/C21H28FN3O6S/c1-13(29-15-8-10-25(11-9-15)20(26)30-21(2,3)4)19-23-18(24-31-19)14-6-7-17(16(22)12-14)32(5,27)28/h6-7,12-13,15H,8-11H2,1-5H3/t13-/m0/s1
InChIKeyFDYIABOYSPSXAU-ZDUSSCGKSA-N
XLogP3.76
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[(1S)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[1-[3-(3-fluoro-4-sulfamoylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
CID 24863006
tert-butyl [4-[(1R)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate
CID 70376054
tert-butyl 4-[1-[3-(2-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
CID 74337457
tert-butyl [4-[1-[3-(4-carbamoyl-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate
CID 70376020
tert-butyl 4-[[3-(3-methoxy-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
CID 58022787
tert-butyl 4-[3-[3-(3-fluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]piperidine-1-carboxylate
CID 68912258
propan-2-yl 4-[1-[3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
CID 91294813
tert-butyl 4-[(2R)-2-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]butyl]-1,3-oxazolidine-3-carboxylate
CID 121299120
tert-butyl [4-[1-[3-(3-fluoro-4-methylsulfinylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]piperidin-1-yl] carbonate
CID 70376060
tert-butyl 4-[[3-(3-ethenyl-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate;ethane
CID 143388078
propan-2-yl 3-[[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 123285215
tert-butyl 4-[2-[2-(3-fluoro-4-methylsulfonylphenyl)-4H-imidazol-5-yl]acetyl]piperidine-1-carboxylate
CID 71228270

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1S)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate (CID 24862850) is tert-butyl 4-[(1S)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1S)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1S)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate is C[C@H](OC1CCN(C(=O)OC(C)(C)C)CC1)c1nc(-c2ccc(S(C)(=O)=O)c(F)c2)no1.
What is the InChIKey of tert-butyl 4-[(1S)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate?
The InChIKey is FDYIABOYSPSXAU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H28FN3O6S/c1-13(29-15-8-10-25(11-9-15)20(26)30-21(2,3)4)19-23-18(24-31-19)14-6-7-17(16(22)12-14)32(5,27)28/h6-7,12-13,15H,8-11H2,1-5H3/t13-/m0/s1.
What are the key properties of tert-butyl 4-[(1S)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate?
tert-butyl 4-[(1S)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1S)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 24862850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).