tert-butyl 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate

C21H28N4O5S — CID 55942287

About tert-butyl 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 55942287) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
• PubChem CID: 55942287
• Molecular Formula: C21H28N4O5S
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.18
• IUPAC Name: tert-butyl 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)CC1
• InChI: InChI=1S/C21H28N4O5S/c1-21(2,3)30-20(27)24-13-11-23(12-14-24)19(26)16-8-6-10-25(16)18-15-7-4-5-9-17(15)31(28,29)22-18/h4-5,7,9,16H,6,8,10-14H2,1-3H3/t16-/m0/s1
• InChIKey: NUUWZVKJTKVWFV-INIZCTEOSA-N
• XLogP: 1.68
• TPSA: 99.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate (CID 55942287) is tert-butyl 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)CC1.

What is the InChIKey of tert-butyl 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate?

The InChIKey is NUUWZVKJTKVWFV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-21(2,3)30-20(27)24-13-11-23(12-14-24)19(26)16-8-6-10-25(16)18-15-7-4-5-9-17(15)31(28,29)22-18/h4-5,7,9,16H,6,8,10-14H2,1-3H3/t16-/m0/s1.

What are the key properties of tert-butyl 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate?

tert-butyl 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 448.55 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 55942287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).