tert-butyl (2S)-2-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate

C21H28N4O4S — CID 667184

About tert-butyl (2S)-2-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 667184) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 667184
• Molecular Formula: C21H28N4O4S
• Molecular Weight: 432.55 g/mol
• Exact Mass: 432.18
• IUPAC Name: tert-butyl (2S)-2-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: Cc1cccc(C)c1NC(=O)CSc1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)o1
• InChI: InChI=1S/C21H28N4O4S/c1-13-8-6-9-14(2)17(13)22-16(26)12-30-19-24-23-18(28-19)15-10-7-11-25(15)20(27)29-21(3,4)5/h6,8-9,15H,7,10-12H2,1-5H3,(H,22,26)/t15-/m0/s1
• InChIKey: VKIVEYAZGOAOCB-HNNXBMFYSA-N
• XLogP: 4.49
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.55
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate (CID 667184) is tert-butyl (2S)-2-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is Cc1cccc(C)c1NC(=O)CSc1nnc([C@@H]2CCCN2C(=O)OC(C)(C)C)o1.

What is the InChIKey of tert-butyl (2S)-2-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is VKIVEYAZGOAOCB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-13-8-6-9-14(2)17(13)22-16(26)12-30-19-24-23-18(28-19)15-10-7-11-25(15)20(27)29-21(3,4)5/h6,8-9,15H,7,10-12H2,1-5H3,(H,22,26)/t15-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 432.55 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 667184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).