tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate

C20H27N3O6 — CID 68540202

About tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate (PubChem CID 68540202) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
• PubChem CID: 68540202
• Molecular Formula: C20H27N3O6
• Molecular Weight: 405.45 g/mol
• Exact Mass: 405.19
• IUPAC Name: tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(OCc2nc([C@@H]3CCCN3C(=O)OC(C)(C)C)no2)cc1OC
• InChI: InChI=1S/C20H27N3O6/c1-20(2,3)28-19(24)23-10-6-7-14(23)18-21-17(29-22-18)12-27-13-8-9-15(25-4)16(11-13)26-5/h8-9,11,14H,6-7,10,12H2,1-5H3/t14-/m0/s1
• InChIKey: SGQSRIFELUIQJJ-AWEZNQCLSA-N
• XLogP: 3.74
• TPSA: 96.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.45
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate (CID 68540202) is tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate is COc1ccc(OCc2nc([C@@H]3CCCN3C(=O)OC(C)(C)C)no2)cc1OC.

What is the InChIKey of tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate?

The InChIKey is SGQSRIFELUIQJJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-20(2,3)28-19(24)23-10-6-7-14(23)18-21-17(29-22-18)12-27-13-8-9-15(25-4)16(11-13)26-5/h8-9,11,14H,6-7,10,12H2,1-5H3/t14-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68540202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).