tert-butyl 9-(2,2-dibromoethenyl)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate

C14H22Br2N2O4S — CID 126664588

IUPACtert-butyl 9-(2,2-dibromoethenyl)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C=C(Br)Br)N2CC1CCCS2(=O)=O
InChIInChI=1S/C14H22Br2N2O4S/c1-14(2,3)22-13(19)17-8-11(7-12(15)16)18-9-10(17)5-4-6-23(18,20)21/h7,10-11H,4-6,8-9H2,1-3H3
InChIKeyPDQSWIMHJDTDKH-UHFFFAOYSA-N
MW474.22 g/mol
LogP3.03
Rot. Bonds1

About tert-butyl 9-(2,2-dibromoethenyl)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate

tert-butyl 9-(2,2-dibromoethenyl)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate (PubChem CID 126664588) has the molecular formula C14H22Br2N2O4S and a molecular weight of 474.22 g/mol. Its IUPAC name is tert-butyl 9-(2,2-dibromoethenyl)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(2,2-dibromoethenyl)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
PubChem CID126664588
Molecular FormulaC14H22Br2N2O4S
Molecular Weight474.22 g/mol
Exact Mass471.97
IUPAC Nametert-butyl 9-(2,2-dibromoethenyl)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C=C(Br)Br)N2CC1CCCS2(=O)=O
InChIInChI=1S/C14H22Br2N2O4S/c1-14(2,3)22-13(19)17-8-11(7-12(15)16)18-9-10(17)5-4-6-23(18,20)21/h7,10-11H,4-6,8-9H2,1-3H3
InChIKeyPDQSWIMHJDTDKH-UHFFFAOYSA-N
XLogP3.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.22
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 9-(2,2-dibromoethenyl)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate with MolForge

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Related Compounds

ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
tert-butyl (6R,9S)-9-[2-(3-amino-5-fluoro-4-pyridinyl)ethynyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
CID 118366683
tert-butyl (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 119039985
tert-butyl (6R,9S)-9-[2-[3-fluoro-5-(3,3,3-trifluoro-2-oxopropyl)-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
CID 159167591
tert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate
CID 86615128
tert-butyl 2-formyl-4-hydroxypyrrolidine-1-carboxylate;methanol
CID 143021832
tert-butyl 4-(2,2-dibromoethenyl)piperidine-1-carboxylate
CID 11474132
tert-butyl (6R,9S)-9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate;tert-butyl (6R,9S)-9-[2-[3-fluoro-5-(3,3,3-trifluoro-2-oxopropyl)-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
CID 159167590
(Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 118937301
tert-butyl (1R,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate
CID 75360755
tert-butyl 3-(5-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carboxylate
CID 138621962
tert-butyl 3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 123868042

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(2,2-dibromoethenyl)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
The IUPAC name of tert-butyl 9-(2,2-dibromoethenyl)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate (CID 126664588) is tert-butyl 9-(2,2-dibromoethenyl)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate.
What is the SMILES notation for tert-butyl 9-(2,2-dibromoethenyl)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
The canonical SMILES for tert-butyl 9-(2,2-dibromoethenyl)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate is CC(C)(C)OC(=O)N1CC(C=C(Br)Br)N2CC1CCCS2(=O)=O.
What is the InChIKey of tert-butyl 9-(2,2-dibromoethenyl)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
The InChIKey is PDQSWIMHJDTDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Br2N2O4S/c1-14(2,3)22-13(19)17-8-11(7-12(15)16)18-9-10(17)5-4-6-23(18,20)21/h7,10-11H,4-6,8-9H2,1-3H3.
What are the key properties of tert-butyl 9-(2,2-dibromoethenyl)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
tert-butyl 9-(2,2-dibromoethenyl)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate has a molecular weight of 474.22 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(2,2-dibromoethenyl)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate is sourced from PubChem (CID 126664588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).