tert-butyl (4aS,7aR)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate

C16H26N2O5S — CID 124896386

IUPACtert-butyl (4aS,7aR)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2CCC2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H26N2O5S/c1-16(2,3)23-15(20)18-8-7-17(14(19)11-5-4-6-11)12-9-24(21,22)10-13(12)18/h11-13H,4-10H2,1-3H3/t12-,13+/m0/s1
InChIKeyQZIYFZPQZBFGJE-QWHCGFSZSA-N
MW358.46 g/mol
LogP1.03
Rot. Bonds1

About tert-butyl (4aS,7aR)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate

tert-butyl (4aS,7aR)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate (PubChem CID 124896386) has the molecular formula C16H26N2O5S and a molecular weight of 358.46 g/mol. Its IUPAC name is tert-butyl (4aS,7aR)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,7aR)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
PubChem CID124896386
Molecular FormulaC16H26N2O5S
Molecular Weight358.46 g/mol
Exact Mass358.16
IUPAC Nametert-butyl (4aS,7aR)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2CCC2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H26N2O5S/c1-16(2,3)23-15(20)18-8-7-17(14(19)11-5-4-6-11)12-9-24(21,22)10-13(12)18/h11-13H,4-10H2,1-3H3/t12-,13+/m0/s1
InChIKeyQZIYFZPQZBFGJE-QWHCGFSZSA-N
XLogP1.03
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4aS,7aR)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate with MolForge

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Related Compounds

tert-butyl 1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
CID 132899431
tert-butyl (4aS,7aR)-1-(3-methylbutanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
CID 124896372
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
ditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate
CID 22609586
tert-butyl 3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 123868042
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
tert-butyl 2-cyclohexylpiperidine-1-carboxylate
CID 164666573
tert-butyl (4aS,7aS)-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
CID 124896535
2-[(4aS,7aR)-4-(cyclohexanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-N,N-dimethylacetamide
CID 133133119
tert-butyl 9-methyl-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate
CID 144976888
tert-butyl 2-(oxiran-2-yl)piperidine-1-carboxylate
CID 102537761
tert-butyl 2-hydroxypiperidine-1-carboxylate
CID 10655694

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,7aR)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate?
The IUPAC name of tert-butyl (4aS,7aR)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate (CID 124896386) is tert-butyl (4aS,7aR)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate.
What is the SMILES notation for tert-butyl (4aS,7aR)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate?
The canonical SMILES for tert-butyl (4aS,7aR)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C2CCC2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of tert-butyl (4aS,7aR)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate?
The InChIKey is QZIYFZPQZBFGJE-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H26N2O5S/c1-16(2,3)23-15(20)18-8-7-17(14(19)11-5-4-6-11)12-9-24(21,22)10-13(12)18/h11-13H,4-10H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of tert-butyl (4aS,7aR)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate?
tert-butyl (4aS,7aR)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate has a molecular weight of 358.46 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,7aR)-1-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate is sourced from PubChem (CID 124896386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).