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

C19H25N3O5S — CID 8646334

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

[2-(tert-butylamino)-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (PubChem CID 8646334) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(tert-butylamino)-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
• PubChem CID: 8646334
• Molecular Formula: C19H25N3O5S
• Molecular Weight: 407.49 g/mol
• Exact Mass: 407.15
• IUPAC Name: [2-(tert-butylamino)-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
• SMILES: CC(C)(C)NC(=O)COC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
• InChI: InChI=1S/C19H25N3O5S/c1-19(2,3)20-16(23)12-27-18(24)13-7-6-10-22(11-13)17-14-8-4-5-9-15(14)28(25,26)21-17/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,20,23)/t13-/m0/s1
• InChIKey: SXWDFOGBTIDXPO-ZDUSSCGKSA-N
• XLogP: 1.31
• TPSA: 105.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.49
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (CID 8646334) is [2-(tert-butylamino)-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.

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

The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is CC(C)(C)NC(=O)COC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1.

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

The InChIKey is SXWDFOGBTIDXPO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-19(2,3)20-16(23)12-27-18(24)13-7-6-10-22(11-13)17-14-8-4-5-9-15(14)28(25,26)21-17/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,20,23)/t13-/m0/s1.

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

[2-(tert-butylamino)-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 1.31, 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] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is sourced from PubChem (CID 8646334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).