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

C11H21NO3S — CID 146217576

IUPAC3-(2-bicyclo[2.2.1]heptanylamino)butane-2-sulfonic acid
SMILESCC(NC1CC2CCC1C2)C(C)S(=O)(=O)O
InChIInChI=1S/C11H21NO3S/c1-7(8(2)16(13,14)15)12-11-6-9-3-4-10(11)5-9/h7-12H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyCSWQWURIPDDZMR-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.43
Rot. Bonds4

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

3-(2-bicyclo[2.2.1]heptanylamino)butane-2-sulfonic acid (PubChem CID 146217576) 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)butane-2-sulfonic acid.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanylamino)butane-2-sulfonic acid
PubChem CID146217576
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name3-(2-bicyclo[2.2.1]heptanylamino)butane-2-sulfonic acid
SMILESCC(NC1CC2CCC1C2)C(C)S(=O)(=O)O
InChIInChI=1S/C11H21NO3S/c1-7(8(2)16(13,14)15)12-11-6-9-3-4-10(11)5-9/h7-12H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyCSWQWURIPDDZMR-UHFFFAOYSA-N
XLogP1.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.43
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)butane-2-sulfonic acid?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanylamino)butane-2-sulfonic acid (CID 146217576) is 3-(2-bicyclo[2.2.1]heptanylamino)butane-2-sulfonic acid.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanylamino)butane-2-sulfonic acid?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanylamino)butane-2-sulfonic acid is CC(NC1CC2CCC1C2)C(C)S(=O)(=O)O.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanylamino)butane-2-sulfonic acid?
The InChIKey is CSWQWURIPDDZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-7(8(2)16(13,14)15)12-11-6-9-3-4-10(11)5-9/h7-12H,3-6H2,1-2H3,(H,13,14,15).
What are the key properties of 3-(2-bicyclo[2.2.1]heptanylamino)butane-2-sulfonic acid?
3-(2-bicyclo[2.2.1]heptanylamino)butane-2-sulfonic acid has a molecular weight of 247.36 g/mol, XLogP of 1.43, 4 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)butane-2-sulfonic acid is sourced from PubChem (CID 146217576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).