[(2R)-1-propylsulfonylpyrrolidin-2-yl]methyl propane-1-sulfonate

C11H23NO5S2 — CID 59547752

IUPAC[(2R)-1-propylsulfonylpyrrolidin-2-yl]methyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OC[C@H]1CCCN1S(=O)(=O)CCC
InChIInChI=1S/C11H23NO5S2/c1-3-8-18(13,14)12-7-5-6-11(12)10-17-19(15,16)9-4-2/h11H,3-10H2,1-2H3/t11-/m1/s1
InChIKeySGDCOBUEGYCZFV-LLVKDONJSA-N
MW313.44 g/mol
LogP0.95
Rot. Bonds8

About [(2R)-1-propylsulfonylpyrrolidin-2-yl]methyl propane-1-sulfonate

[(2R)-1-propylsulfonylpyrrolidin-2-yl]methyl propane-1-sulfonate (PubChem CID 59547752) has the molecular formula C11H23NO5S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is [(2R)-1-propylsulfonylpyrrolidin-2-yl]methyl propane-1-sulfonate.

Molecular Properties

Compound Name[(2R)-1-propylsulfonylpyrrolidin-2-yl]methyl propane-1-sulfonate
PubChem CID59547752
Molecular FormulaC11H23NO5S2
Molecular Weight313.44 g/mol
Exact Mass313.10
IUPAC Name[(2R)-1-propylsulfonylpyrrolidin-2-yl]methyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OC[C@H]1CCCN1S(=O)(=O)CCC
InChIInChI=1S/C11H23NO5S2/c1-3-8-18(13,14)12-7-5-6-11(12)10-17-19(15,16)9-4-2/h11H,3-10H2,1-2H3/t11-/m1/s1
InChIKeySGDCOBUEGYCZFV-LLVKDONJSA-N
XLogP0.95
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-ethylsulfonyl-2-(methoxymethyl)pyrrolidine
CID 12027298
(1S)-1-[(2R)-1-(2-hydroxyethylsulfonyl)pyrrolidin-2-yl]propan-1-ol
CID 102174651
[(2S,4S)-4-fluoro-1-(2-methoxyethylsulfonyl)pyrrolidin-2-yl]methanol
CID 137846458
[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate
CID 18661066
[(2S)-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate
CID 18661067
(1-Methylsulfonylpyrrolidin-2-yl)methyl methanesulfonate
CID 19077561
[(2S)-1-ethylsulfonylpyrrolidin-2-yl]methanol
CID 28345645
(2S)-2-(methoxymethyl)-1-(3-methylbutylsulfonyl)pyrrolidine
CID 58689166
[(2S)-1-propan-2-ylsulfonylpyrrolidin-2-yl]methanol
CID 59654487
[(2R)-1-propan-2-ylsulfonylpyrrolidin-2-yl]methanol
CID 59654556
(1-Propan-2-ylsulfonylpyrrolidin-2-yl)methanol
CID 61409013
(2R)-2-(methoxymethyl)-1-propylsulfonylpyrrolidine
CID 69110600

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-propylsulfonylpyrrolidin-2-yl]methyl propane-1-sulfonate?
The IUPAC name of [(2R)-1-propylsulfonylpyrrolidin-2-yl]methyl propane-1-sulfonate (CID 59547752) is [(2R)-1-propylsulfonylpyrrolidin-2-yl]methyl propane-1-sulfonate.
What is the SMILES notation for [(2R)-1-propylsulfonylpyrrolidin-2-yl]methyl propane-1-sulfonate?
The canonical SMILES for [(2R)-1-propylsulfonylpyrrolidin-2-yl]methyl propane-1-sulfonate is CCCS(=O)(=O)OC[C@H]1CCCN1S(=O)(=O)CCC.
What is the InChIKey of [(2R)-1-propylsulfonylpyrrolidin-2-yl]methyl propane-1-sulfonate?
The InChIKey is SGDCOBUEGYCZFV-LLVKDONJSA-N. The full InChI is InChI=1S/C11H23NO5S2/c1-3-8-18(13,14)12-7-5-6-11(12)10-17-19(15,16)9-4-2/h11H,3-10H2,1-2H3/t11-/m1/s1.
What are the key properties of [(2R)-1-propylsulfonylpyrrolidin-2-yl]methyl propane-1-sulfonate?
[(2R)-1-propylsulfonylpyrrolidin-2-yl]methyl propane-1-sulfonate has a molecular weight of 313.44 g/mol, XLogP of 0.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-propylsulfonylpyrrolidin-2-yl]methyl propane-1-sulfonate is sourced from PubChem (CID 59547752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).