3-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]propane-1-sulfonic acid

C10H19NO3S — CID 58794589

IUPAC3-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN[C@@H]1CC2CCC1C2
InChIInChI=1S/C10H19NO3S/c12-15(13,14)5-1-4-11-10-7-8-2-3-9(10)6-8/h8-11H,1-7H2,(H,12,13,14)/t8?,9?,10-/m1/s1
InChIKeyBGZJQENTTIDTBU-UDNWOFFPSA-N
MW233.33 g/mol
LogP1.04
Rot. Bonds5

About 3-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]propane-1-sulfonic acid

3-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]propane-1-sulfonic acid (PubChem CID 58794589) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 3-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]propane-1-sulfonic acid
PubChem CID58794589
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name3-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN[C@@H]1CC2CCC1C2
InChIInChI=1S/C10H19NO3S/c12-15(13,14)5-1-4-11-10-7-8-2-3-9(10)6-8/h8-11H,1-7H2,(H,12,13,14)/t8?,9?,10-/m1/s1
InChIKeyBGZJQENTTIDTBU-UDNWOFFPSA-N
XLogP1.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]propane-1-sulfonic acid (CID 58794589) is 3-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]propane-1-sulfonic acid is O=S(=O)(O)CCCN[C@@H]1CC2CCC1C2.
What is the InChIKey of 3-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]propane-1-sulfonic acid?
The InChIKey is BGZJQENTTIDTBU-UDNWOFFPSA-N. The full InChI is InChI=1S/C10H19NO3S/c12-15(13,14)5-1-4-11-10-7-8-2-3-9(10)6-8/h8-11H,1-7H2,(H,12,13,14)/t8?,9?,10-/m1/s1.
What are the key properties of 3-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]propane-1-sulfonic acid?
3-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]propane-1-sulfonic acid has a molecular weight of 233.33 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-bicyclo[2.2.1]heptanyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 58794589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).