tert-butyl (3aR,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxylate

C11H19NO4S — CID 154867097

IUPACtert-butyl (3aR,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxylate
SMILESCC(C)(C)OC(=O)[C@]12CNC[C@H]1CS(=O)(=O)C2
InChIInChI=1S/C11H19NO4S/c1-10(2,3)16-9(13)11-6-12-4-8(11)5-17(14,15)7-11/h8,12H,4-7H2,1-3H3/t8-,11-/m0/s1
InChIKeyUEURVELZGMYAJH-KWQFWETISA-N
MW261.34 g/mol
LogP-0.04
Rot. Bonds1

About tert-butyl (3aR,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxylate

tert-butyl (3aR,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxylate (PubChem CID 154867097) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is tert-butyl (3aR,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxylate
PubChem CID154867097
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Nametert-butyl (3aR,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxylate
SMILESCC(C)(C)OC(=O)[C@]12CNC[C@H]1CS(=O)(=O)C2
InChIInChI=1S/C11H19NO4S/c1-10(2,3)16-9(13)11-6-12-4-8(11)5-17(14,15)7-11/h8,12H,4-7H2,1-3H3/t8-,11-/m0/s1
InChIKeyUEURVELZGMYAJH-KWQFWETISA-N
XLogP-0.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxylate?
The IUPAC name of tert-butyl (3aR,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxylate (CID 154867097) is tert-butyl (3aR,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxylate is CC(C)(C)OC(=O)[C@]12CNC[C@H]1CS(=O)(=O)C2.
What is the InChIKey of tert-butyl (3aR,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxylate?
The InChIKey is UEURVELZGMYAJH-KWQFWETISA-N. The full InChI is InChI=1S/C11H19NO4S/c1-10(2,3)16-9(13)11-6-12-4-8(11)5-17(14,15)7-11/h8,12H,4-7H2,1-3H3/t8-,11-/m0/s1.
What are the key properties of tert-butyl (3aR,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxylate?
tert-butyl (3aR,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxylate has a molecular weight of 261.34 g/mol, XLogP of -0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxylate is sourced from PubChem (CID 154867097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).