(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) hydrogen sulfate

C8H17NO5S — CID 159900061

IUPAC(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) hydrogen sulfate
SMILESCC1(C)CC(OS(=O)(=O)O)C(C)(C)N1O
InChIInChI=1S/C8H17NO5S/c1-7(2)5-6(14-15(11,12)13)8(3,4)9(7)10/h6,10H,5H2,1-4H3,(H,11,12,13)
InChIKeyCVTQKOONMRROBF-UHFFFAOYSA-N
MW239.29 g/mol
LogP0.83
Rot. Bonds2

About (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) hydrogen sulfate

(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) hydrogen sulfate (PubChem CID 159900061) has the molecular formula C8H17NO5S and a molecular weight of 239.29 g/mol. Its IUPAC name is (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) hydrogen sulfate.

Molecular Properties

Compound Name(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) hydrogen sulfate
PubChem CID159900061
Molecular FormulaC8H17NO5S
Molecular Weight239.29 g/mol
Exact Mass239.08
IUPAC Name(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) hydrogen sulfate
SMILESCC1(C)CC(OS(=O)(=O)O)C(C)(C)N1O
InChIInChI=1S/C8H17NO5S/c1-7(2)5-6(14-15(11,12)13)8(3,4)9(7)10/h6,10H,5H2,1-4H3,(H,11,12,13)
InChIKeyCVTQKOONMRROBF-UHFFFAOYSA-N
XLogP0.83
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxy-methoxy-oxoazanium
CID 90390531
(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-iodoacetate
CID 163518211
bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ol);sulfuric acid
CID 173256440
(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) sulfate
CID 20626758
[(3R)-1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl]methoxy-methyl-oxo-sulfanylidene-λ6-sulfane
CID 98005752
1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-ol
CID 551669
(3S)-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid
CID 854503
2,2-dimethylpropanoyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 173091347
(2,2-diaminocyclohexyl) hydrogen sulfate
CID 155182991
N,1-dihydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxamide
CID 173024529
tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] ethene-1,1,2,2-tetracarboxylate
CID 138724239
7-(1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyheptyl 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 140895397

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) hydrogen sulfate?
The IUPAC name of (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) hydrogen sulfate (CID 159900061) is (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) hydrogen sulfate.
What is the SMILES notation for (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) hydrogen sulfate?
The canonical SMILES for (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) hydrogen sulfate is CC1(C)CC(OS(=O)(=O)O)C(C)(C)N1O.
What is the InChIKey of (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) hydrogen sulfate?
The InChIKey is CVTQKOONMRROBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO5S/c1-7(2)5-6(14-15(11,12)13)8(3,4)9(7)10/h6,10H,5H2,1-4H3,(H,11,12,13).
What are the key properties of (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) hydrogen sulfate?
(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) hydrogen sulfate has a molecular weight of 239.29 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) hydrogen sulfate is sourced from PubChem (CID 159900061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).