[(3R,4R)-4-hydroxypyrrolidin-3-yl] methanesulfonate

C5H11NO4S — CID 87489285

IUPAC[(3R,4R)-4-hydroxypyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1CNC[C@H]1O
InChIInChI=1S/C5H11NO4S/c1-11(8,9)10-5-3-6-2-4(5)7/h4-7H,2-3H2,1H3/t4-,5-/m1/s1
InChIKeyOGDOWQGUBWEYQU-RFZPGFLSSA-N
MW181.21 g/mol
LogP-1.70
Rot. Bonds2

About [(3R,4R)-4-hydroxypyrrolidin-3-yl] methanesulfonate

[(3R,4R)-4-hydroxypyrrolidin-3-yl] methanesulfonate (PubChem CID 87489285) has the molecular formula C5H11NO4S and a molecular weight of 181.21 g/mol. Its IUPAC name is [(3R,4R)-4-hydroxypyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R,4R)-4-hydroxypyrrolidin-3-yl] methanesulfonate
PubChem CID87489285
Molecular FormulaC5H11NO4S
Molecular Weight181.21 g/mol
Exact Mass181.04
IUPAC Name[(3R,4R)-4-hydroxypyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1CNC[C@H]1O
InChIInChI=1S/C5H11NO4S/c1-11(8,9)10-5-3-6-2-4(5)7/h4-7H,2-3H2,1H3/t4-,5-/m1/s1
InChIKeyOGDOWQGUBWEYQU-RFZPGFLSSA-N
XLogP-1.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 5-1.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,4R)-4-hydroxypyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [(3R,4R)-4-hydroxypyrrolidin-3-yl] methanesulfonate (CID 87489285) is [(3R,4R)-4-hydroxypyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [(3R,4R)-4-hydroxypyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [(3R,4R)-4-hydroxypyrrolidin-3-yl] methanesulfonate is CS(=O)(=O)O[C@@H]1CNC[C@H]1O.
What is the InChIKey of [(3R,4R)-4-hydroxypyrrolidin-3-yl] methanesulfonate?
The InChIKey is OGDOWQGUBWEYQU-RFZPGFLSSA-N. The full InChI is InChI=1S/C5H11NO4S/c1-11(8,9)10-5-3-6-2-4(5)7/h4-7H,2-3H2,1H3/t4-,5-/m1/s1.
What are the key properties of [(3R,4R)-4-hydroxypyrrolidin-3-yl] methanesulfonate?
[(3R,4R)-4-hydroxypyrrolidin-3-yl] methanesulfonate has a molecular weight of 181.21 g/mol, XLogP of -1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-hydroxypyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 87489285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).