Tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate

C₁₉H₃₀ClN₃O₃S₂ — CID 142433927

About Tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate

Tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate (PubChem CID 142433927) has the molecular formula C₁₉H₃₀ClN₃O₃S₂ and a molecular weight of 448.05 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
• PubChem CID: 142433927
• Molecular Formula: C₁₉H₃₀ClN₃O₃S₂
• Molecular Weight: 448.05 g/mol
• Exact Mass: 447.14
• IUPAC Name: tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)Cc1sc(Cl)nc1[C@H]2N[S@](=O)C(C)(C)C
• InChI: InChI=1S/C19H30ClN3O3S2/c1-17(2,3)26-16(24)23-9-7-19(8-10-23)11-12-13(21-15(20)27-12)14(19)22-28(25)18(4,5)6/h14,22H,7-11H2,1-6H3/t14-,28-/m1/s1
• InChIKey: BOHGQGQLPFPBIM-GMYLUUGSSA-N
• XLogP: 4.46
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.05
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?

The IUPAC name of Tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate (CID 142433927) is tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for Tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?

The canonical SMILES for Tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)Cc1sc(Cl)nc1[C@H]2N[S@](=O)C(C)(C)C.

What is the InChIKey of Tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?

The InChIKey is BOHGQGQLPFPBIM-GMYLUUGSSA-N. The full InChI is InChI=1S/C19H30ClN3O3S2/c1-17(2,3)26-16(24)23-9-7-19(8-10-23)11-12-13(21-15(20)27-12)14(19)22-28(25)18(4,5)6/h14,22H,7-11H2,1-6H3/t14-,28-/m1/s1.

What are the key properties of Tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?

Tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate has a molecular weight of 448.05 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 142433927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142433927 — identifiers, structure, computed properties (public domain)

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