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

C16H20F3N3O5S2 — CID 156636559

IUPACtert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-7-carboxylate
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)C1(CC1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H20F3N3O5S2/c1-14(2,3)26-13(23)22-7-9-10(15(8-22)5-6-15)11(21-12(20-9)28-4)27-29(24,25)16(17,18)19/h5-8H2,1-4H3
InChIKeyYXGLMBWLPPLDPI-UHFFFAOYSA-N
MW455.48 g/mol
LogP3.21
Rot. Bonds3

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

tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-7-carboxylate (PubChem CID 156636559) 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[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-7-carboxylate
PubChem CID156636559
Molecular FormulaC16H20F3N3O5S2
Molecular Weight455.48 g/mol
Exact Mass455.08
IUPAC Nametert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-7-carboxylate
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)C1(CC1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H20F3N3O5S2/c1-14(2,3)26-13(23)22-7-9-10(15(8-22)5-6-15)11(21-12(20-9)28-4)27-29(24,25)16(17,18)19/h5-8H2,1-4H3
InChIKeyYXGLMBWLPPLDPI-UHFFFAOYSA-N
XLogP3.21
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-7-carboxylate?
The IUPAC name of tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-7-carboxylate (CID 156636559) is tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-7-carboxylate.
What is the SMILES notation for tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-7-carboxylate?
The canonical SMILES for tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-7-carboxylate is CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)C1(CC1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-7-carboxylate?
The InChIKey is YXGLMBWLPPLDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O5S2/c1-14(2,3)26-13(23)22-7-9-10(15(8-22)5-6-15)11(21-12(20-9)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[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-7-carboxylate?
tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-7-carboxylate has a molecular weight of 455.48 g/mol, XLogP of 3.21, 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[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-7-carboxylate is sourced from PubChem (CID 156636559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).