(3,4-ditert-butyl-2,5-dioxopyrrolidin-1-yl) hydrogen sulfite

C12H21NO5S — CID 134525762

IUPAC(3,4-ditert-butyl-2,5-dioxopyrrolidin-1-yl) hydrogen sulfite
SMILESCC(C)(C)C1C(=O)N(OS(=O)O)C(=O)C1C(C)(C)C
InChIInChI=1S/C12H21NO5S/c1-11(2,3)7-8(12(4,5)6)10(15)13(9(7)14)18-19(16)17/h7-8H,1-6H3,(H,16,17)
InChIKeyHOPOBFCBAKNDTO-UHFFFAOYSA-N
MW291.37 g/mol
LogP1.75
Rot. Bonds2

About (3,4-ditert-butyl-2,5-dioxopyrrolidin-1-yl) hydrogen sulfite

(3,4-ditert-butyl-2,5-dioxopyrrolidin-1-yl) hydrogen sulfite (PubChem CID 134525762) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is (3,4-ditert-butyl-2,5-dioxopyrrolidin-1-yl) hydrogen sulfite.

Molecular Properties

Compound Name(3,4-ditert-butyl-2,5-dioxopyrrolidin-1-yl) hydrogen sulfite
PubChem CID134525762
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name(3,4-ditert-butyl-2,5-dioxopyrrolidin-1-yl) hydrogen sulfite
SMILESCC(C)(C)C1C(=O)N(OS(=O)O)C(=O)C1C(C)(C)C
InChIInChI=1S/C12H21NO5S/c1-11(2,3)7-8(12(4,5)6)10(15)13(9(7)14)18-19(16)17/h7-8H,1-6H3,(H,16,17)
InChIKeyHOPOBFCBAKNDTO-UHFFFAOYSA-N
XLogP1.75
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxo-3-propylpyrrolidin-1-yl) hydrogen sulfite
CID 174738579
methyl 2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)oxysulfinyloxy]benzoate
CID 18724533
2-fluoropropan-2-yl hydrogen sulfite
CID 87625431
6-tert-butyl-4-methyl-3-sulfanylidene-1,2,4-triazinan-5-one
CID 13377186
(3R)-3-tert-butyl-1-methylpyrrolidin-2-one
CID 155363836
[3-tert-butyl-1-(1-dimethylsilyloxyethyl)-4-oxoazetidin-2-yl] acetate
CID 173399167
1-tert-butylperoxyhexane;sulfino hydrogen sulfite
CID 175112722
1,3-ditert-butyl-3H-indol-2-one
CID 11368584
2-[(3R)-5-oxopyrrolidin-3-yl]propane-2-sulfinic acid
CID 58348259
tert-butyl N-[(3S)-1-(methylamino)-2-oxoazetidin-3-yl]carbamate
CID 11117423
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
azocan-1-yl hydrogen sulfite
CID 90154174

Frequently Asked Questions

What is the IUPAC name of (3,4-ditert-butyl-2,5-dioxopyrrolidin-1-yl) hydrogen sulfite?
The IUPAC name of (3,4-ditert-butyl-2,5-dioxopyrrolidin-1-yl) hydrogen sulfite (CID 134525762) is (3,4-ditert-butyl-2,5-dioxopyrrolidin-1-yl) hydrogen sulfite.
What is the SMILES notation for (3,4-ditert-butyl-2,5-dioxopyrrolidin-1-yl) hydrogen sulfite?
The canonical SMILES for (3,4-ditert-butyl-2,5-dioxopyrrolidin-1-yl) hydrogen sulfite is CC(C)(C)C1C(=O)N(OS(=O)O)C(=O)C1C(C)(C)C.
What is the InChIKey of (3,4-ditert-butyl-2,5-dioxopyrrolidin-1-yl) hydrogen sulfite?
The InChIKey is HOPOBFCBAKNDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-11(2,3)7-8(12(4,5)6)10(15)13(9(7)14)18-19(16)17/h7-8H,1-6H3,(H,16,17).
What are the key properties of (3,4-ditert-butyl-2,5-dioxopyrrolidin-1-yl) hydrogen sulfite?
(3,4-ditert-butyl-2,5-dioxopyrrolidin-1-yl) hydrogen sulfite has a molecular weight of 291.37 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-ditert-butyl-2,5-dioxopyrrolidin-1-yl) hydrogen sulfite is sourced from PubChem (CID 134525762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).