tert-butyl (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate

C18H31N3O5S — CID 119039985

About tert-butyl (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 119039985) has the molecular formula C18H31N3O5S and a molecular weight of 401.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
• PubChem CID: 119039985
• Molecular Formula: C18H31N3O5S
• Molecular Weight: 401.53 g/mol
• Exact Mass: 401.20
• IUPAC Name: tert-butyl (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCCC(N2CCCS2(=O)=O)C1
• InChI: InChI=1S/C18H31N3O5S/c1-18(2,3)26-17(23)20-10-5-8-15(20)16(22)19-9-4-7-14(13-19)21-11-6-12-27(21,24)25/h14-15H,4-13H2,1-3H3/t14?,15-/m0/s1
• InChIKey: HCYNKXMZUWUJIQ-LOACHALJSA-N
• XLogP: 1.41
• TPSA: 87.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.53
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 119039985) is tert-butyl (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCCC(N2CCCS2(=O)=O)C1.

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

The InChIKey is HCYNKXMZUWUJIQ-LOACHALJSA-N. The full InChI is InChI=1S/C18H31N3O5S/c1-18(2,3)26-17(23)20-10-5-8-15(20)16(22)19-9-4-7-14(13-19)21-11-6-12-27(21,24)25/h14-15H,4-13H2,1-3H3/t14?,15-/m0/s1.

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

tert-butyl (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 119039985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).