tert-butyl [4-[1-[3-(4-carbamoyl-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate

C21H27FN4O6 — CID 70376020

IUPACtert-butyl [4-[1-[3-(4-carbamoyl-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate
SMILESCC(OC1CCN(OC(=O)OC(C)(C)C)CC1)c1nc(-c2ccc(C(N)=O)c(F)c2)no1
InChIInChI=1S/C21H27FN4O6/c1-12(29-14-7-9-26(10-8-14)32-20(28)30-21(2,3)4)19-24-18(25-31-19)13-5-6-15(17(23)27)16(22)11-13/h5-6,11-12,14H,7-10H2,1-4H3,(H2,23,27)
InChIKeyIGNKJPTXJFGMFY-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.38
Rot. Bonds6

About tert-butyl [4-[1-[3-(4-carbamoyl-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate

tert-butyl [4-[1-[3-(4-carbamoyl-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate (PubChem CID 70376020) has the molecular formula C21H27FN4O6 and a molecular weight of 450.47 g/mol. Its IUPAC name is tert-butyl [4-[1-[3-(4-carbamoyl-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[1-[3-(4-carbamoyl-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate
PubChem CID70376020
Molecular FormulaC21H27FN4O6
Molecular Weight450.47 g/mol
Exact Mass450.19
IUPAC Nametert-butyl [4-[1-[3-(4-carbamoyl-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate
SMILESCC(OC1CCN(OC(=O)OC(C)(C)C)CC1)c1nc(-c2ccc(C(N)=O)c(F)c2)no1
InChIInChI=1S/C21H27FN4O6/c1-12(29-14-7-9-26(10-8-14)32-20(28)30-21(2,3)4)19-24-18(25-31-19)13-5-6-15(17(23)27)16(22)11-13/h5-6,11-12,14H,7-10H2,1-4H3,(H2,23,27)
InChIKeyIGNKJPTXJFGMFY-UHFFFAOYSA-N
XLogP3.38
TPSA130.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[1-[3-(4-carbamoyl-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate?
The IUPAC name of tert-butyl [4-[1-[3-(4-carbamoyl-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate (CID 70376020) is tert-butyl [4-[1-[3-(4-carbamoyl-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [4-[1-[3-(4-carbamoyl-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate?
The canonical SMILES for tert-butyl [4-[1-[3-(4-carbamoyl-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate is CC(OC1CCN(OC(=O)OC(C)(C)C)CC1)c1nc(-c2ccc(C(N)=O)c(F)c2)no1.
What is the InChIKey of tert-butyl [4-[1-[3-(4-carbamoyl-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate?
The InChIKey is IGNKJPTXJFGMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O6/c1-12(29-14-7-9-26(10-8-14)32-20(28)30-21(2,3)4)19-24-18(25-31-19)13-5-6-15(17(23)27)16(22)11-13/h5-6,11-12,14H,7-10H2,1-4H3,(H2,23,27).
What are the key properties of tert-butyl [4-[1-[3-(4-carbamoyl-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate?
tert-butyl [4-[1-[3-(4-carbamoyl-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate has a molecular weight of 450.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[1-[3-(4-carbamoyl-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate is sourced from PubChem (CID 70376020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).