tert-butyl (2S)-2-[(3S,6R,7aR)-3-carbamoyl-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1'-carbonyl]pyrrolidine-1-carboxylate

C21H32N4O5S — CID 11224769

About tert-butyl (2S)-2-[(3S,6R,7aR)-3-carbamoyl-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1'-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(3S,6R,7aR)-3-carbamoyl-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1'-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 11224769) has the molecular formula C21H32N4O5S and a molecular weight of 452.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3S,6R,7aR)-3-carbamoyl-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1'-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(3S,6R,7aR)-3-carbamoyl-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1'-carbonyl]pyrrolidine-1-carboxylate
• PubChem CID: 11224769
• Molecular Formula: C21H32N4O5S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.21
• IUPAC Name: tert-butyl (2S)-2-[(3S,6R,7aR)-3-carbamoyl-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1'-carbonyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCCC[C@]12C[C@H]1SC[C@H](C(N)=O)N1C2=O
• InChI: InChI=1S/C21H32N4O5S/c1-20(2,3)30-19(29)23-9-6-7-13(23)17(27)24-10-5-4-8-21(24)11-15-25(18(21)28)14(12-31-15)16(22)26/h13-15H,4-12H2,1-3H3,(H2,22,26)/t13-,14+,15+,21+/m0/s1
• InChIKey: MHGMNGTXQFVILP-WPLACJGDSA-N
• XLogP: 1.30
• TPSA: 113.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3S,6R,7aR)-3-carbamoyl-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1'-carbonyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[(3S,6R,7aR)-3-carbamoyl-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1'-carbonyl]pyrrolidine-1-carboxylate (CID 11224769) is tert-butyl (2S)-2-[(3S,6R,7aR)-3-carbamoyl-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1'-carbonyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[(3S,6R,7aR)-3-carbamoyl-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1'-carbonyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[(3S,6R,7aR)-3-carbamoyl-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1'-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCCC[C@]12C[C@H]1SC[C@H](C(N)=O)N1C2=O.

What is the InChIKey of tert-butyl (2S)-2-[(3S,6R,7aR)-3-carbamoyl-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1'-carbonyl]pyrrolidine-1-carboxylate?

The InChIKey is MHGMNGTXQFVILP-WPLACJGDSA-N. The full InChI is InChI=1S/C21H32N4O5S/c1-20(2,3)30-19(29)23-9-6-7-13(23)17(27)24-10-5-4-8-21(24)11-15-25(18(21)28)14(12-31-15)16(22)26/h13-15H,4-12H2,1-3H3,(H2,22,26)/t13-,14+,15+,21+/m0/s1.

What are the key properties of tert-butyl (2S)-2-[(3S,6R,7aR)-3-carbamoyl-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1'-carbonyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[(3S,6R,7aR)-3-carbamoyl-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1'-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 452.58 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(3S,6R,7aR)-3-carbamoyl-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1'-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11224769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).