Tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate

C₂₀H₃₂N₄O₃S — CID 165153708

About Tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate

Tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate (PubChem CID 165153708) has the molecular formula C₂₀H₃₂N₄O₃S and a molecular weight of 408.57 g/mol. Its IUPAC name is tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate
• PubChem CID: 165153708
• Molecular Formula: C₂₀H₃₂N₄O₃S
• Molecular Weight: 408.57 g/mol
• Exact Mass: 408.22
• IUPAC Name: tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate
• SMILES: Cn1cc2c(n1)CC1(CCN(C(=O)OC(C)(C)C)CC1)/C2=N\S(=O)C(C)(C)C
• InChI: InChI=1S/C20H32N4O3S/c1-18(2,3)27-17(25)24-10-8-20(9-11-24)12-15-14(13-23(7)21-15)16(20)22-28(26)19(4,5)6/h13H,8-12H2,1-7H3/b22-16-
• InChIKey: JVBRXWMTZITZSN-JWGURIENSA-N
• XLogP: 3.24
• TPSA: 76.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.57
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate?

The IUPAC name of Tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate (CID 165153708) is tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for Tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate?

The canonical SMILES for Tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate is Cn1cc2c(n1)CC1(CCN(C(=O)OC(C)(C)C)CC1)/C2=N\S(=O)C(C)(C)C.

What is the InChIKey of Tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate?

The InChIKey is JVBRXWMTZITZSN-JWGURIENSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-18(2,3)27-17(25)24-10-8-20(9-11-24)12-15-14(13-23(7)21-15)16(20)22-28(26)19(4,5)6/h13H,8-12H2,1-7H3/b22-16-.

What are the key properties of Tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate?

Tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate has a molecular weight of 408.57 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 165153708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165153708 — identifiers, structure, computed properties (public domain)

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