Tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate

C₁₆H₂₂ClN₃O₂S — CID 176919888

About Tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate

Tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate (PubChem CID 176919888) has the molecular formula C₁₆H₂₂ClN₃O₂S and a molecular weight of 355.89 g/mol. Its IUPAC name is tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate
• PubChem CID: 176919888
• Molecular Formula: C₁₆H₂₂ClN₃O₂S
• Molecular Weight: 355.89 g/mol
• Exact Mass: 355.11
• IUPAC Name: tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate
• SMILES: Cc1nc(Cl)ccc1SN1CC2(C1)CN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C16H22ClN3O2S/c1-11-12(5-6-13(17)18-11)23-20-9-16(10-20)7-19(8-16)14(21)22-15(2,3)4/h5-6H,7-10H2,1-4H3
• InChIKey: PEXBYQBJBUKZTM-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.89
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate?

The IUPAC name of Tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate (CID 176919888) is tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate.

What is the SMILES notation for Tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate?

The canonical SMILES for Tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate is Cc1nc(Cl)ccc1SN1CC2(C1)CN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of Tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate?

The InChIKey is PEXBYQBJBUKZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2S/c1-11-12(5-6-13(17)18-11)23-20-9-16(10-20)7-19(8-16)14(21)22-15(2,3)4/h5-6H,7-10H2,1-4H3.

What are the key properties of Tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate?

Tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate has a molecular weight of 355.89 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 176919888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176919888 — identifiers, structure, computed properties (public domain)

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