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

C17H22F3N3O5S2 — CID 156636562

IUPACtert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclobutane]-7-carboxylate
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CC1(CCC1)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H22F3N3O5S2/c1-15(2,3)27-14(24)23-9-11-10(8-16(23)6-5-7-16)12(22-13(21-11)29-4)28-30(25,26)17(18,19)20/h5-9H2,1-4H3
InChIKeyJFTDGEWGNGKIMM-UHFFFAOYSA-N
MW469.51 g/mol
LogP3.64
Rot. Bonds3

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

tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclobutane]-7-carboxylate (PubChem CID 156636562) has the molecular formula C17H22F3N3O5S2 and a molecular weight of 469.51 g/mol. Its IUPAC name is tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclobutane]-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclobutane]-7-carboxylate
PubChem CID156636562
Molecular FormulaC17H22F3N3O5S2
Molecular Weight469.51 g/mol
Exact Mass469.10
IUPAC Nametert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclobutane]-7-carboxylate
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CC1(CCC1)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H22F3N3O5S2/c1-15(2,3)27-14(24)23-9-11-10(8-16(23)6-5-7-16)12(22-13(21-11)29-4)28-30(25,26)17(18,19)20/h5-9H2,1-4H3
InChIKeyJFTDGEWGNGKIMM-UHFFFAOYSA-N
XLogP3.64
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 53.64
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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Related Compounds

2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylic acid
CID 150332733
tert-butyl 2-methyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142062310
tert-butyl 4-iodooxy-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142595115
tert-butyl 4-amino-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate
CID 162458057
(2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl) trifluoromethanesulfonate
CID 172803648
[(7S)-4'-chloro-3'-methyl-2-methylsulfanylspiro[6,8-dihydro-5H-quinazoline-7,1'-indene]-4-yl] trifluoromethanesulfonate
CID 172798002
tert-butyl 4-(benzotriazol-1-yloxy)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 165147962
tert-butyl 8-oxo-1-azaspiro[4.4]nonane-1-carboxylate
CID 135395018
tert-butyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
CID 86657082
tert-butyl 7-cyano-8-methoxy-4-(trifluoromethylsulfonyloxy)-1,3-dihydropyrrolo[3,4-c]quinoline-2-carboxylate
CID 176714163
tert-butyl 2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 54758971
tert-butyl 5-methyl-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate
CID 168877214

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'-cyclobutane]-7-carboxylate?
The IUPAC name of tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclobutane]-7-carboxylate (CID 156636562) is tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclobutane]-7-carboxylate.
What is the SMILES notation for tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclobutane]-7-carboxylate?
The canonical SMILES for tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclobutane]-7-carboxylate is CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CC1(CCC1)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'-cyclobutane]-7-carboxylate?
The InChIKey is JFTDGEWGNGKIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O5S2/c1-15(2,3)27-14(24)23-9-11-10(8-16(23)6-5-7-16)12(22-13(21-11)29-4)28-30(25,26)17(18,19)20/h5-9H2,1-4H3.
What are the key properties of tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclobutane]-7-carboxylate?
tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclobutane]-7-carboxylate has a molecular weight of 469.51 g/mol, XLogP of 3.64, 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'-cyclobutane]-7-carboxylate is sourced from PubChem (CID 156636562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).