[(3R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-3-yl] methanesulfonate

C8H18N2O5S2 — CID 15042108

IUPAC[(3R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-3-yl] methanesulfonate
SMILESCN1C[C@H](OS(C)(=O)=O)C[C@H]1CNS(C)(=O)=O
InChIInChI=1S/C8H18N2O5S2/c1-10-6-8(15-17(3,13)14)4-7(10)5-9-16(2,11)12/h7-9H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyJRHJKJMMOZPVJB-JGVFFNPUSA-N
MW286.38 g/mol
LogP-1.42
Rot. Bonds5

About [(3R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-3-yl] methanesulfonate

[(3R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-3-yl] methanesulfonate (PubChem CID 15042108) has the molecular formula C8H18N2O5S2 and a molecular weight of 286.38 g/mol. Its IUPAC name is [(3R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-3-yl] methanesulfonate
PubChem CID15042108
Molecular FormulaC8H18N2O5S2
Molecular Weight286.38 g/mol
Exact Mass286.07
IUPAC Name[(3R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-3-yl] methanesulfonate
SMILESCN1C[C@H](OS(C)(=O)=O)C[C@H]1CNS(C)(=O)=O
InChIInChI=1S/C8H18N2O5S2/c1-10-6-8(15-17(3,13)14)4-7(10)5-9-16(2,11)12/h7-9H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyJRHJKJMMOZPVJB-JGVFFNPUSA-N
XLogP-1.42
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [(3R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-3-yl] methanesulfonate (CID 15042108) is [(3R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [(3R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [(3R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-3-yl] methanesulfonate is CN1C[C@H](OS(C)(=O)=O)C[C@H]1CNS(C)(=O)=O.
What is the InChIKey of [(3R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-3-yl] methanesulfonate?
The InChIKey is JRHJKJMMOZPVJB-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H18N2O5S2/c1-10-6-8(15-17(3,13)14)4-7(10)5-9-16(2,11)12/h7-9H,4-6H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of [(3R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-3-yl] methanesulfonate?
[(3R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-3-yl] methanesulfonate has a molecular weight of 286.38 g/mol, XLogP of -1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-(methanesulfonamidomethyl)-1-methylpyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 15042108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).