[(3R,4S)-1-(aminomethyl)-3,4-diethylcyclopentyl]methanesulfonic acid

C11H23NO3S — CID 21358722

IUPAC[(3R,4S)-1-(aminomethyl)-3,4-diethylcyclopentyl]methanesulfonic acid
SMILESCC[C@@H]1CC(CN)(CS(=O)(=O)O)C[C@@H]1CC
InChIInChI=1S/C11H23NO3S/c1-3-9-5-11(7-12,6-10(9)4-2)8-16(13,14)15/h9-10H,3-8,12H2,1-2H3,(H,13,14,15)/t9-,10+,11?
InChIKeyQWRWGHAOKFVQLJ-ZACCUICWSA-N
MW249.38 g/mol
LogP1.67
Rot. Bonds5

About [(3R,4S)-1-(aminomethyl)-3,4-diethylcyclopentyl]methanesulfonic acid

[(3R,4S)-1-(aminomethyl)-3,4-diethylcyclopentyl]methanesulfonic acid (PubChem CID 21358722) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is [(3R,4S)-1-(aminomethyl)-3,4-diethylcyclopentyl]methanesulfonic acid.

Molecular Properties

Compound Name[(3R,4S)-1-(aminomethyl)-3,4-diethylcyclopentyl]methanesulfonic acid
PubChem CID21358722
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name[(3R,4S)-1-(aminomethyl)-3,4-diethylcyclopentyl]methanesulfonic acid
SMILESCC[C@@H]1CC(CN)(CS(=O)(=O)O)C[C@@H]1CC
InChIInChI=1S/C11H23NO3S/c1-3-9-5-11(7-12,6-10(9)4-2)8-16(13,14)15/h9-10H,3-8,12H2,1-2H3,(H,13,14,15)/t9-,10+,11?
InChIKeyQWRWGHAOKFVQLJ-ZACCUICWSA-N
XLogP1.67
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.67
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 [(3R,4S)-1-(aminomethyl)-3,4-diethylcyclopentyl]methanesulfonic acid?
The IUPAC name of [(3R,4S)-1-(aminomethyl)-3,4-diethylcyclopentyl]methanesulfonic acid (CID 21358722) is [(3R,4S)-1-(aminomethyl)-3,4-diethylcyclopentyl]methanesulfonic acid.
What is the SMILES notation for [(3R,4S)-1-(aminomethyl)-3,4-diethylcyclopentyl]methanesulfonic acid?
The canonical SMILES for [(3R,4S)-1-(aminomethyl)-3,4-diethylcyclopentyl]methanesulfonic acid is CC[C@@H]1CC(CN)(CS(=O)(=O)O)C[C@@H]1CC.
What is the InChIKey of [(3R,4S)-1-(aminomethyl)-3,4-diethylcyclopentyl]methanesulfonic acid?
The InChIKey is QWRWGHAOKFVQLJ-ZACCUICWSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-3-9-5-11(7-12,6-10(9)4-2)8-16(13,14)15/h9-10H,3-8,12H2,1-2H3,(H,13,14,15)/t9-,10+,11?.
What are the key properties of [(3R,4S)-1-(aminomethyl)-3,4-diethylcyclopentyl]methanesulfonic acid?
[(3R,4S)-1-(aminomethyl)-3,4-diethylcyclopentyl]methanesulfonic acid has a molecular weight of 249.38 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-(aminomethyl)-3,4-diethylcyclopentyl]methanesulfonic acid is sourced from PubChem (CID 21358722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).