tert-butyl [4-[(1R)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate

C21H28FN3O7S — CID 70376054

IUPACtert-butyl [4-[(1R)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate
SMILESC[C@@H](OC1CCN(OC(=O)OC(C)(C)C)CC1)c1nc(-c2ccc(S(C)(=O)=O)c(F)c2)no1
InChIInChI=1S/C21H28FN3O7S/c1-13(29-15-8-10-25(11-9-15)32-20(26)30-21(2,3)4)19-23-18(24-31-19)14-6-7-17(16(22)12-14)33(5,27)28/h6-7,12-13,15H,8-11H2,1-5H3/t13-/m1/s1
InChIKeyXCXGBHMVUNRUMX-CYBMUJFWSA-N
MW485.53 g/mol
LogP3.69
Rot. Bonds6

About tert-butyl [4-[(1R)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate

tert-butyl [4-[(1R)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate (PubChem CID 70376054) has the molecular formula C21H28FN3O7S and a molecular weight of 485.53 g/mol. Its IUPAC name is tert-butyl [4-[(1R)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[(1R)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate
PubChem CID70376054
Molecular FormulaC21H28FN3O7S
Molecular Weight485.53 g/mol
Exact Mass485.16
IUPAC Nametert-butyl [4-[(1R)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate
SMILESC[C@@H](OC1CCN(OC(=O)OC(C)(C)C)CC1)c1nc(-c2ccc(S(C)(=O)=O)c(F)c2)no1
InChIInChI=1S/C21H28FN3O7S/c1-13(29-15-8-10-25(11-9-15)32-20(26)30-21(2,3)4)19-23-18(24-31-19)14-6-7-17(16(22)12-14)33(5,27)28/h6-7,12-13,15H,8-11H2,1-5H3/t13-/m1/s1
InChIKeyXCXGBHMVUNRUMX-CYBMUJFWSA-N
XLogP3.69
TPSA121.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[(1R)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate?
The IUPAC name of tert-butyl [4-[(1R)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate (CID 70376054) is tert-butyl [4-[(1R)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [4-[(1R)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate?
The canonical SMILES for tert-butyl [4-[(1R)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate is C[C@@H](OC1CCN(OC(=O)OC(C)(C)C)CC1)c1nc(-c2ccc(S(C)(=O)=O)c(F)c2)no1.
What is the InChIKey of tert-butyl [4-[(1R)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate?
The InChIKey is XCXGBHMVUNRUMX-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H28FN3O7S/c1-13(29-15-8-10-25(11-9-15)32-20(26)30-21(2,3)4)19-23-18(24-31-19)14-6-7-17(16(22)12-14)33(5,27)28/h6-7,12-13,15H,8-11H2,1-5H3/t13-/m1/s1.
What are the key properties of tert-butyl [4-[(1R)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate?
tert-butyl [4-[(1R)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate has a molecular weight of 485.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[(1R)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate is sourced from PubChem (CID 70376054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).