tert-butyl 1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylate

C14H19N3O5S — CID 146399881

IUPACtert-butyl 1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CNS(=O)(=O)c3cccnc3O2)C1
InChIInChI=1S/C14H19N3O5S/c1-13(2,3)22-12(18)17-8-14(9-17)7-16-23(19,20)10-5-4-6-15-11(10)21-14/h4-6,16H,7-9H2,1-3H3
InChIKeyUHPJNNZPRWFAJQ-UHFFFAOYSA-N
MW341.39 g/mol
LogP0.74
Rot. Bonds

About tert-butyl 1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylate

tert-butyl 1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylate (PubChem CID 146399881) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is tert-butyl 1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylate
PubChem CID146399881
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Nametert-butyl 1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CNS(=O)(=O)c3cccnc3O2)C1
InChIInChI=1S/C14H19N3O5S/c1-13(2,3)22-12(18)17-8-14(9-17)7-16-23(19,20)10-5-4-6-15-11(10)21-14/h4-6,16H,7-9H2,1-3H3
InChIKeyUHPJNNZPRWFAJQ-UHFFFAOYSA-N
XLogP0.74
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl spiro[1,2-dihydropyrido[2,3-b][1,4]oxazine-3,3'-azetidine]-1'-carboxylate
CID 162341910
tert-butyl 4-[2-(1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl)oxyethyl]piperidine-1-carboxylate
CID 152565605
tert-butyl 3-hydroxy-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate
CID 90352807
tert-butyl 3-fluoro-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate
CID 90352803
tert-butyl spiro[2H-furo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxylate
CID 178078018
tert-butyl 3-oxospiro[furo[2,3-b]pyridine-2,4'-piperidine]-1'-carboxylate
CID 142434085
tert-butyl 3-(oxiran-2-yl)-3-pyridin-2-ylazetidine-1-carboxylate
CID 135396869
tert-butyl 4-(pyridine-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 118570228
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
tert-butyl 12-(pyridine-2-carbonyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate
CID 118570220
1-O-tert-butyl 3-O-(2-nitro-3-pyridinyl) 3-methylazetidine-1,3-dicarboxylate
CID 175234203
tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 69455005

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylate?
The IUPAC name of tert-butyl 1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylate (CID 146399881) is tert-butyl 1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CC2(CNS(=O)(=O)c3cccnc3O2)C1.
What is the InChIKey of tert-butyl 1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylate?
The InChIKey is UHPJNNZPRWFAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-13(2,3)22-12(18)17-8-14(9-17)7-16-23(19,20)10-5-4-6-15-11(10)21-14/h4-6,16H,7-9H2,1-3H3.
What are the key properties of tert-butyl 1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylate?
tert-butyl 1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylate has a molecular weight of 341.39 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 146399881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).