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

C11H20ClNO4S — CID 154867096

IUPACtert-butyl (3aR,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)[C@]12CNC[C@H]1CS(=O)(=O)C2.Cl
InChIInChI=1S/C11H19NO4S.ClH/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;1H/t8-,11-;/m0./s1
InChIKeyODJTVGBAWPWKOF-RWHJDYSMSA-N
MW297.80 g/mol
LogP0.38
Rot. Bonds1

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

tert-butyl (3aR,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxylate;hydrochloride (PubChem CID 154867096) has the molecular formula C11H20ClNO4S and a molecular weight of 297.80 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;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3aR,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxylate;hydrochloride
PubChem CID154867096
Molecular FormulaC11H20ClNO4S
Molecular Weight297.80 g/mol
Exact Mass297.08
IUPAC Nametert-butyl (3aR,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)[C@]12CNC[C@H]1CS(=O)(=O)C2.Cl
InChIInChI=1S/C11H19NO4S.ClH/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;1H/t8-,11-;/m0./s1
InChIKeyODJTVGBAWPWKOF-RWHJDYSMSA-N
XLogP0.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.80
LogP ≤ 50.38
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;hydrochloride?
The IUPAC name of tert-butyl (3aR,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxylate;hydrochloride (CID 154867096) is tert-butyl (3aR,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxylate;hydrochloride.
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;hydrochloride?
The canonical SMILES for tert-butyl (3aR,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxylate;hydrochloride is CC(C)(C)OC(=O)[C@]12CNC[C@H]1CS(=O)(=O)C2.Cl.
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;hydrochloride?
The InChIKey is ODJTVGBAWPWKOF-RWHJDYSMSA-N. The full InChI is InChI=1S/C11H19NO4S.ClH/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;1H/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;hydrochloride?
tert-butyl (3aR,6aS)-2,2-dioxo-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole-3a-carboxylate;hydrochloride has a molecular weight of 297.80 g/mol, XLogP of 0.38, 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;hydrochloride is sourced from PubChem (CID 154867096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).