tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylate

C16H20F3N3O5S2 — CID 156635026

About tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylate

tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylate (PubChem CID 156635026) has the molecular formula C16H20F3N3O5S2 and a molecular weight of 455.48 g/mol. Its IUPAC name is tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylate
• PubChem CID: 156635026
• Molecular Formula: C16H20F3N3O5S2
• Molecular Weight: 455.48 g/mol
• Exact Mass: 455.08
• IUPAC Name: tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylate
• SMILES: CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CC1(CC1)N(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C16H20F3N3O5S2/c1-14(2,3)26-13(23)22-8-10-9(7-15(22)5-6-15)11(21-12(20-10)28-4)27-29(24,25)16(17,18)19/h5-8H2,1-4H3
• InChIKey: YXZUZCUVACNTHP-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 98.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.48
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylate?

The IUPAC name of tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylate (CID 156635026) is tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylate.

What is the SMILES notation for tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylate?

The canonical SMILES for tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylate is CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CC1(CC1)N(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylate?

The InChIKey is YXZUZCUVACNTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O5S2/c1-14(2,3)26-13(23)22-8-10-9(7-15(22)5-6-15)11(21-12(20-10)28-4)27-29(24,25)16(17,18)19/h5-8H2,1-4H3.

What are the key properties of tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylate?

tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylate has a molecular weight of 455.48 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylate is sourced from PubChem (CID 156635026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).