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

C16H28N2O5S — CID 124896372

IUPACtert-butyl (4aS,7aR)-1-(3-methylbutanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
SMILESCC(C)CC(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H28N2O5S/c1-11(2)8-14(19)17-6-7-18(15(20)23-16(3,4)5)13-10-24(21,22)9-12(13)17/h11-13H,6-10H2,1-5H3/t12-,13+/m0/s1
InChIKeyQSHBKEFKJKTXBU-QWHCGFSZSA-N
MW360.48 g/mol
LogP1.28
Rot. Bonds2

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

tert-butyl (4aS,7aR)-1-(3-methylbutanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate (PubChem CID 124896372) has the molecular formula C16H28N2O5S and a molecular weight of 360.48 g/mol. Its IUPAC name is tert-butyl (4aS,7aR)-1-(3-methylbutanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,7aR)-1-(3-methylbutanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
PubChem CID124896372
Molecular FormulaC16H28N2O5S
Molecular Weight360.48 g/mol
Exact Mass360.17
IUPAC Nametert-butyl (4aS,7aR)-1-(3-methylbutanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
SMILESCC(C)CC(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H28N2O5S/c1-11(2)8-14(19)17-6-7-18(15(20)23-16(3,4)5)13-10-24(21,22)9-12(13)17/h11-13H,6-10H2,1-5H3/t12-,13+/m0/s1
InChIKeyQSHBKEFKJKTXBU-QWHCGFSZSA-N
XLogP1.28
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4aS,7aR)-1-(3-methylbutanoyl)-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-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
CID 124896386
tert-butyl 3-methyl-4-(3,4,4-trimethylpentanoyl)piperazine-1-carboxylate
CID 86904160
ditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate
CID 22609586
tert-butyl 4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate
CID 29105261
tert-butyl 2-(3-methylbutanoyl)pyrrolidine-1-carboxylate
CID 82088746
tert-butyl 2-(2-methylpropyl)azetidine-1-carboxylate
CID 143769589
tert-butyl 3-formyl-1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 84807201
tert-butyl (3S)-3-(hydroxymethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 135240387
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 4-(3-methylbutanoylamino)piperazine-1-carboxylate
CID 126578162
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CID 110312089

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,7aR)-1-(3-methylbutanoyl)-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-(3-methylbutanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate (CID 124896372) is tert-butyl (4aS,7aR)-1-(3-methylbutanoyl)-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-(3-methylbutanoyl)-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-(3-methylbutanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate is CC(C)CC(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of tert-butyl (4aS,7aR)-1-(3-methylbutanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate?
The InChIKey is QSHBKEFKJKTXBU-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H28N2O5S/c1-11(2)8-14(19)17-6-7-18(15(20)23-16(3,4)5)13-10-24(21,22)9-12(13)17/h11-13H,6-10H2,1-5H3/t12-,13+/m0/s1.
What are the key properties of tert-butyl (4aS,7aR)-1-(3-methylbutanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate?
tert-butyl (4aS,7aR)-1-(3-methylbutanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate has a molecular weight of 360.48 g/mol, XLogP of 1.28, 2 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-(3-methylbutanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate is sourced from PubChem (CID 124896372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).