3-(2-bicyclo[2.2.1]heptanylamino)-2-methylpropane-1-sulfonic acid

C11H21NO3S — CID 58794588

IUPAC3-(2-bicyclo[2.2.1]heptanylamino)-2-methylpropane-1-sulfonic acid
SMILESCC(CNC1CC2CCC1C2)CS(=O)(=O)O
InChIInChI=1S/C11H21NO3S/c1-8(7-16(13,14)15)6-12-11-5-9-2-3-10(11)4-9/h8-12H,2-7H2,1H3,(H,13,14,15)
InChIKeyQSVVTMLHGXCUCD-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.29
Rot. Bonds5

About 3-(2-bicyclo[2.2.1]heptanylamino)-2-methylpropane-1-sulfonic acid

3-(2-bicyclo[2.2.1]heptanylamino)-2-methylpropane-1-sulfonic acid (PubChem CID 58794588) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanylamino)-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanylamino)-2-methylpropane-1-sulfonic acid
PubChem CID58794588
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name3-(2-bicyclo[2.2.1]heptanylamino)-2-methylpropane-1-sulfonic acid
SMILESCC(CNC1CC2CCC1C2)CS(=O)(=O)O
InChIInChI=1S/C11H21NO3S/c1-8(7-16(13,14)15)6-12-11-5-9-2-3-10(11)4-9/h8-12H,2-7H2,1H3,(H,13,14,15)
InChIKeyQSVVTMLHGXCUCD-UHFFFAOYSA-N
XLogP1.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.29
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanylamino)-2-methylpropane-1-sulfonic acid?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanylamino)-2-methylpropane-1-sulfonic acid (CID 58794588) is 3-(2-bicyclo[2.2.1]heptanylamino)-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanylamino)-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanylamino)-2-methylpropane-1-sulfonic acid is CC(CNC1CC2CCC1C2)CS(=O)(=O)O.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanylamino)-2-methylpropane-1-sulfonic acid?
The InChIKey is QSVVTMLHGXCUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-8(7-16(13,14)15)6-12-11-5-9-2-3-10(11)4-9/h8-12H,2-7H2,1H3,(H,13,14,15).
What are the key properties of 3-(2-bicyclo[2.2.1]heptanylamino)-2-methylpropane-1-sulfonic acid?
3-(2-bicyclo[2.2.1]heptanylamino)-2-methylpropane-1-sulfonic acid has a molecular weight of 247.36 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanylamino)-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 58794588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).