tert-butyl (3R)-6-cyclohexyl-3-[3-[(ethylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate

C21H37N3O5S — CID 16748328

IUPACtert-butyl (3R)-6-cyclohexyl-3-[3-[(ethylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCCS(=O)(=O)NCc1noc(C(CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H37N3O5S/c1-5-30(26,27)22-15-18-23-20(29-24-18)17(14-19(25)28-21(2,3)4)13-9-12-16-10-7-6-8-11-16/h16-17,22H,5-15H2,1-4H3
InChIKeyPGKDFUDOFUQRFA-UHFFFAOYSA-N
MW443.61 g/mol
LogP4.07
Rot. Bonds11

About tert-butyl (3R)-6-cyclohexyl-3-[3-[(ethylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate

tert-butyl (3R)-6-cyclohexyl-3-[3-[(ethylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate (PubChem CID 16748328) has the molecular formula C21H37N3O5S and a molecular weight of 443.61 g/mol. Its IUPAC name is tert-butyl (3R)-6-cyclohexyl-3-[3-[(ethylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate.

Molecular Properties

Compound Nametert-butyl (3R)-6-cyclohexyl-3-[3-[(ethylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
PubChem CID16748328
Molecular FormulaC21H37N3O5S
Molecular Weight443.61 g/mol
Exact Mass443.25
IUPAC Nametert-butyl (3R)-6-cyclohexyl-3-[3-[(ethylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCCS(=O)(=O)NCc1noc(C(CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H37N3O5S/c1-5-30(26,27)22-15-18-23-20(29-24-18)17(14-19(25)28-21(2,3)4)13-9-12-16-10-7-6-8-11-16/h16-17,22H,5-15H2,1-4H3
InChIKeyPGKDFUDOFUQRFA-UHFFFAOYSA-N
XLogP4.07
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-6-cyclohexyl-3-[3-[(ethylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate?
The IUPAC name of tert-butyl (3R)-6-cyclohexyl-3-[3-[(ethylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate (CID 16748328) is tert-butyl (3R)-6-cyclohexyl-3-[3-[(ethylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate.
What is the SMILES notation for tert-butyl (3R)-6-cyclohexyl-3-[3-[(ethylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate?
The canonical SMILES for tert-butyl (3R)-6-cyclohexyl-3-[3-[(ethylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate is CCS(=O)(=O)NCc1noc(C(CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (3R)-6-cyclohexyl-3-[3-[(ethylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate?
The InChIKey is PGKDFUDOFUQRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O5S/c1-5-30(26,27)22-15-18-23-20(29-24-18)17(14-19(25)28-21(2,3)4)13-9-12-16-10-7-6-8-11-16/h16-17,22H,5-15H2,1-4H3.
What are the key properties of tert-butyl (3R)-6-cyclohexyl-3-[3-[(ethylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate?
tert-butyl (3R)-6-cyclohexyl-3-[3-[(ethylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate has a molecular weight of 443.61 g/mol, XLogP of 4.07, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-6-cyclohexyl-3-[3-[(ethylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate is sourced from PubChem (CID 16748328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).