[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate

C18H23N3O5S — CID 8950670

About [2-(tert-butylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate

[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate (PubChem CID 8950670) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-(tert-butylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
• PubChem CID: 8950670
• Molecular Formula: C18H23N3O5S
• Molecular Weight: 393.47 g/mol
• Exact Mass: 393.14
• IUPAC Name: [2-(tert-butylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate
• SMILES: CC(C)(C)NC(=O)COC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
• InChI: InChI=1S/C18H23N3O5S/c1-18(2,3)19-15(22)11-26-17(23)13-8-6-10-21(13)16-12-7-4-5-9-14(12)27(24,25)20-16/h4-5,7,9,13H,6,8,10-11H2,1-3H3,(H,19,22)/t13-/m0/s1
• InChIKey: BRVSWXSYPDDXSV-ZDUSSCGKSA-N
• XLogP: 1.06
• TPSA: 105.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.47
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?

The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate (CID 8950670) is [2-(tert-butylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate.

What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?

The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate is CC(C)(C)NC(=O)COC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21.

What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?

The InChIKey is BRVSWXSYPDDXSV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-18(2,3)19-15(22)11-26-17(23)13-8-6-10-21(13)16-12-7-4-5-9-14(12)27(24,25)20-16/h4-5,7,9,13H,6,8,10-11H2,1-3H3,(H,19,22)/t13-/m0/s1.

What are the key properties of [2-(tert-butylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate?

[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(tert-butylamino)-2-oxoethyl] (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 8950670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).