5-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-3-carboxylic acid

C12H19NO6S — CID 165469445

IUPAC5-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2CS(=O)(=O)C(C(=O)O)C2C1
InChIInChI=1S/C12H19NO6S/c1-12(2,3)19-11(16)13-4-7-6-20(17,18)9(10(14)15)8(7)5-13/h7-9H,4-6H2,1-3H3,(H,14,15)
InChIKeyIGDFYFFMAMUACJ-UHFFFAOYSA-N
MW305.35 g/mol
LogP0.35
Rot. Bonds1

About 5-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-3-carboxylic acid

5-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 165469445) has the molecular formula C12H19NO6S and a molecular weight of 305.35 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-3-carboxylic acid
PubChem CID165469445
Molecular FormulaC12H19NO6S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2CS(=O)(=O)C(C(=O)O)C2C1
InChIInChI=1S/C12H19NO6S/c1-12(2,3)19-11(16)13-4-7-6-20(17,18)9(10(14)15)8(7)5-13/h7-9H,4-6H2,1-3H3,(H,14,15)
InChIKeyIGDFYFFMAMUACJ-UHFFFAOYSA-N
XLogP0.35
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxylate
CID 66592416
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
5-acetyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylic acid
CID 166553880
tert-butyl (1S,5R,6S)-6-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 97110869
(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 97111748
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl (3aR,4R,6aS)-4-fluoro-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 167431590
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58338096
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236
tert-butyl 5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 22594656

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-3-carboxylic acid (CID 165469445) is 5-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-3-carboxylic acid is CC(C)(C)OC(=O)N1CC2CS(=O)(=O)C(C(=O)O)C2C1.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is IGDFYFFMAMUACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO6S/c1-12(2,3)19-11(16)13-4-7-6-20(17,18)9(10(14)15)8(7)5-13/h7-9H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-3-carboxylic acid?
5-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 305.35 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 165469445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).