tert-butyl 2-[5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate

C20H27N3O5 — CID 86792440

IUPACtert-butyl 2-[5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(OC(C)c2nc(C3CCCN3C(=O)OC(C)(C)C)no2)cc1
InChIInChI=1S/C20H27N3O5/c1-13(26-15-10-8-14(25-5)9-11-15)18-21-17(22-28-18)16-7-6-12-23(16)19(24)27-20(2,3)4/h8-11,13,16H,6-7,12H2,1-5H3
InChIKeyFDKDPIBFXLJSBB-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.29
Rot. Bonds5

About tert-butyl 2-[5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate (PubChem CID 86792440) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is tert-butyl 2-[5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
PubChem CID86792440
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Nametert-butyl 2-[5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(OC(C)c2nc(C3CCCN3C(=O)OC(C)(C)C)no2)cc1
InChIInChI=1S/C20H27N3O5/c1-13(26-15-10-8-14(25-5)9-11-15)18-21-17(22-28-18)16-7-6-12-23(16)19(24)27-20(2,3)4/h8-11,13,16H,6-7,12H2,1-5H3
InChIKeyFDKDPIBFXLJSBB-UHFFFAOYSA-N
XLogP4.29
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate (CID 86792440) is tert-butyl 2-[5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate is COc1ccc(OC(C)c2nc(C3CCCN3C(=O)OC(C)(C)C)no2)cc1.
What is the InChIKey of tert-butyl 2-[5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is FDKDPIBFXLJSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-13(26-15-10-8-14(25-5)9-11-15)18-21-17(22-28-18)16-7-6-12-23(16)19(24)27-20(2,3)4/h8-11,13,16H,6-7,12H2,1-5H3.
What are the key properties of tert-butyl 2-[5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86792440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).