6-azabicyclo[3.2.1]octane;2-methylpropane-1-sulfonic acid

C11H23NO3S — CID 139410607

IUPAC6-azabicyclo[3.2.1]octane;2-methylpropane-1-sulfonic acid
SMILESC1CC2CNC(C1)C2.CC(C)CS(=O)(=O)O
InChIInChI=1S/C7H13N.C4H10O3S/c1-2-6-4-7(3-1)8-5-6;1-4(2)3-8(5,6)7/h6-8H,1-5H2;4H,3H2,1-2H3,(H,5,6,7)
InChIKeyRNQQTURGDJWRNT-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.68
Rot. Bonds2

About 6-azabicyclo[3.2.1]octane;2-methylpropane-1-sulfonic acid

6-azabicyclo[3.2.1]octane;2-methylpropane-1-sulfonic acid (PubChem CID 139410607) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 6-azabicyclo[3.2.1]octane;2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name6-azabicyclo[3.2.1]octane;2-methylpropane-1-sulfonic acid
PubChem CID139410607
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name6-azabicyclo[3.2.1]octane;2-methylpropane-1-sulfonic acid
SMILESC1CC2CNC(C1)C2.CC(C)CS(=O)(=O)O
InChIInChI=1S/C7H13N.C4H10O3S/c1-2-6-4-7(3-1)8-5-6;1-4(2)3-8(5,6)7/h6-8H,1-5H2;4H,3H2,1-2H3,(H,5,6,7)
InChIKeyRNQQTURGDJWRNT-UHFFFAOYSA-N
XLogP1.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Trans-(4-(methylamino)cyclohexyl)methanesulfonic acid
CID 130297570
1-Propanesulfonic acid, 3-[(4-methylcyclohexyl)amino]-
CID 11424861
3-[(1r,2s)-2-Methylcyclohexyl]amino-1-propanesulfonic acid
CID 11736484
3-{[(1R)-1-Cyclohexylethyl]amino}propane-1-sulfonic acid
CID 16035947
3-{[(1S)-1-Cyclohexylethyl]amino}propane-1-sulfonic acid
CID 58931800
3-[[(2S)-2-methylcyclohexyl]amino]propane-1-sulfonic acid
CID 59771640
3-[(2,5-Dimethylcyclohexyl)amino]propane-1-sulfonic acid
CID 88896171
1-[(4-Methylcyclohexyl)amino]propane-1-sulfonic acid
CID 121482028
3-(Cyclohexylmethylamino)-2-methylpropane-1-sulfonic acid
CID 121482035
4-[(4-Methylcyclohexyl)amino]butane-1-sulfonic acid
CID 121482037
2-Methyl-1-[(3-methylcyclohexyl)amino]propane-1-sulfonic acid
CID 139410620
1-[(2-Methylcyclohexyl)amino]ethanesulfonic acid
CID 139410625

Frequently Asked Questions

What is the IUPAC name of 6-azabicyclo[3.2.1]octane;2-methylpropane-1-sulfonic acid?
The IUPAC name of 6-azabicyclo[3.2.1]octane;2-methylpropane-1-sulfonic acid (CID 139410607) is 6-azabicyclo[3.2.1]octane;2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 6-azabicyclo[3.2.1]octane;2-methylpropane-1-sulfonic acid?
The canonical SMILES for 6-azabicyclo[3.2.1]octane;2-methylpropane-1-sulfonic acid is C1CC2CNC(C1)C2.CC(C)CS(=O)(=O)O.
What is the InChIKey of 6-azabicyclo[3.2.1]octane;2-methylpropane-1-sulfonic acid?
The InChIKey is RNQQTURGDJWRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.C4H10O3S/c1-2-6-4-7(3-1)8-5-6;1-4(2)3-8(5,6)7/h6-8H,1-5H2;4H,3H2,1-2H3,(H,5,6,7).
What are the key properties of 6-azabicyclo[3.2.1]octane;2-methylpropane-1-sulfonic acid?
6-azabicyclo[3.2.1]octane;2-methylpropane-1-sulfonic acid has a molecular weight of 249.38 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azabicyclo[3.2.1]octane;2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 139410607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).