3-amino-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid

C13H25NO3S — CID 147984294

IUPAC3-amino-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid
SMILESCC1(C(CN)CS(=O)(=O)O)CC2CCCC(C2)C1
InChIInChI=1S/C13H25NO3S/c1-13(12(8-14)9-18(15,16)17)6-10-3-2-4-11(5-10)7-13/h10-12H,2-9,14H2,1H3,(H,15,16,17)
InChIKeyITVGMJUQHYDJPF-UHFFFAOYSA-N
MW275.41 g/mol
LogP2.06
Rot. Bonds4

About 3-amino-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid

3-amino-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid (PubChem CID 147984294) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 3-amino-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid
PubChem CID147984294
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name3-amino-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid
SMILESCC1(C(CN)CS(=O)(=O)O)CC2CCCC(C2)C1
InChIInChI=1S/C13H25NO3S/c1-13(12(8-14)9-18(15,16)17)6-10-3-2-4-11(5-10)7-13/h10-12H,2-9,14H2,1H3,(H,15,16,17)
InChIKeyITVGMJUQHYDJPF-UHFFFAOYSA-N
XLogP2.06
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.06
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

3-Amino-4-(6,6-difluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-1-sulfonic acid
CID 148725123
4-Amino-1-(1-fluoro-7-methyl-3-bicyclo[3.3.1]nonanyl)butane-2-sulfonic acid
CID 149053840
[1-(Aminomethyl)-3-methylcyclohexyl]methanesulfonic acid
CID 10082240
N-[2-[9-(aminomethyl)-9-bicyclo[3.3.1]nonanyl]ethyl]methanesulfonamide
CID 10107424
2-(1-Adamantylmethyl)-3-aminopropane-1-sulfonic acid
CID 11976063
[(1R,3R)-1-(aminomethyl)-3-methylcyclohexyl]methanesulfonic acid
CID 18440797
[9-(Aminomethyl)-9-bicyclo[3.3.1]nonanyl]methanesulfonamide
CID 21888241
[9-(Aminomethyl)-9-bicyclo[3.3.1]nonanyl]methanesulfonic acid
CID 21888421
1-(1-Adamantyl)-4-aminobutane-2-sulfonic acid
CID 58052713
2-(1-Adamantyl)-3-aminopropane-1-sulfonic acid
CID 58052789
3-(1-Adamantyl)-4-aminobutane-1-sulfonic acid
CID 58053020
[(1R)-1-(aminomethyl)-3-methylcyclohexyl]methanesulfonic acid
CID 87829169

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid?
The IUPAC name of 3-amino-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid (CID 147984294) is 3-amino-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid.
What is the SMILES notation for 3-amino-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid?
The canonical SMILES for 3-amino-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid is CC1(C(CN)CS(=O)(=O)O)CC2CCCC(C2)C1.
What is the InChIKey of 3-amino-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid?
The InChIKey is ITVGMJUQHYDJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-13(12(8-14)9-18(15,16)17)6-10-3-2-4-11(5-10)7-13/h10-12H,2-9,14H2,1H3,(H,15,16,17).
What are the key properties of 3-amino-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid?
3-amino-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid has a molecular weight of 275.41 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)propane-1-sulfonic acid is sourced from PubChem (CID 147984294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).