tert-butyl 4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxylate

C12H20N2O5S — CID 130003312

IUPACtert-butyl 4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC3C(CNS3(=O)=O)(C1)O2
InChIInChI=1S/C12H20N2O5S/c1-11(2,3)19-10(15)14-5-8-4-9-12(7-14,18-8)6-13-20(9,16)17/h8-9,13H,4-7H2,1-3H3
InChIKeyLLJIJCDEHHTIBW-UHFFFAOYSA-N
MW304.37 g/mol
LogP0.07
Rot. Bonds

About tert-butyl 4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxylate

tert-butyl 4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxylate (PubChem CID 130003312) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is tert-butyl 4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxylate
PubChem CID130003312
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Nametert-butyl 4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC3C(CNS3(=O)=O)(C1)O2
InChIInChI=1S/C12H20N2O5S/c1-11(2,3)19-10(15)14-5-8-4-9-12(7-14,18-8)6-13-20(9,16)17/h8-9,13H,4-7H2,1-3H3
InChIKeyLLJIJCDEHHTIBW-UHFFFAOYSA-N
XLogP0.07
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-oxo-12-oxa-4,10-diazatricyclo[6.3.1.01,6]dodecane-10-carboxylate
CID 130003153
tert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane
CID 144626869
tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 18540412
tert-butyl (1S,5S,6S)-6-hydroxy-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 176894288
tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986404
tert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 58477127
tert-butyl (4S)-4-hydroxy-3,3-dimethylpyrrolidine-1-carboxylate
CID 118369273
tert-butyl (3aR)-3a-(trifluoromethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 134715872
tert-butyl 3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
CID 138106317
tert-butyl 1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-e]thiazine-6-carboxylate
CID 167720841
tert-butyl 5-(hydroxymethyl)-3,3-dimethylpiperazine-1-carboxylate
CID 155215367
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxylate (CID 130003312) is tert-butyl 4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CC2CC3C(CNS3(=O)=O)(C1)O2.
What is the InChIKey of tert-butyl 4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxylate?
The InChIKey is LLJIJCDEHHTIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-11(2,3)19-10(15)14-5-8-4-9-12(7-14,18-8)6-13-20(9,16)17/h8-9,13H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxylate?
tert-butyl 4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 0.07, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxylate is sourced from PubChem (CID 130003312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).