[(3S)-1-benzyl-5-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate

C13H19NO6S2 — CID 87252176

IUPAC[(3S)-1-benzyl-5-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1C[C@H](OS(C)(=O)=O)CN1Cc1ccccc1
InChIInChI=1S/C13H19NO6S2/c1-21(15,16)19-12-8-13(20-22(2,17)18)14(10-12)9-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13?/m0/s1
InChIKeyQZVYOLHLDZUJBV-UEWDXFNNSA-N
MW349.43 g/mol
LogP0.54
Rot. Bonds6

About [(3S)-1-benzyl-5-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate

[(3S)-1-benzyl-5-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate (PubChem CID 87252176) has the molecular formula C13H19NO6S2 and a molecular weight of 349.43 g/mol. Its IUPAC name is [(3S)-1-benzyl-5-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3S)-1-benzyl-5-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate
PubChem CID87252176
Molecular FormulaC13H19NO6S2
Molecular Weight349.43 g/mol
Exact Mass349.07
IUPAC Name[(3S)-1-benzyl-5-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1C[C@H](OS(C)(=O)=O)CN1Cc1ccccc1
InChIInChI=1S/C13H19NO6S2/c1-21(15,16)19-12-8-13(20-22(2,17)18)14(10-12)9-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13?/m0/s1
InChIKeyQZVYOLHLDZUJBV-UEWDXFNNSA-N
XLogP0.54
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl] methanesulfonate
CID 90273982
[(2S,3R)-1-benzyl-3-phenylazetidin-2-yl]methyl methanesulfonate
CID 101250953
(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl) methanesulfonate
CID 87063934
[(3S,5S)-5-methyl-1-tritylpyrrolidin-3-yl] methanesulfonate
CID 175850042
[1-benzyl-4-(fluoromethyl)-2-oxopyrrolidin-3-yl] methanesulfonate
CID 137480573
(1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 70739460
(2S,4R)-1-benzyl-2-(fluoromethyl)-4-methoxypyrrolidine
CID 135010272
(2-benzyl-1,1-dioxo-1,2-thiazolidin-3-yl)methyl methanesulfonate
CID 169259572
(4S)-1-benzyl-2,4-dimethylpyrrolidine
CID 118651465
(2S,4R)-1-benzyl-2,4-dimethylpyrrolidine
CID 15316822
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 14842658
(1S,4S)-2-benzyl-5-(dimethylphosphorylmethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 166403005

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-benzyl-5-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [(3S)-1-benzyl-5-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate (CID 87252176) is [(3S)-1-benzyl-5-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [(3S)-1-benzyl-5-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [(3S)-1-benzyl-5-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate is CS(=O)(=O)OC1C[C@H](OS(C)(=O)=O)CN1Cc1ccccc1.
What is the InChIKey of [(3S)-1-benzyl-5-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate?
The InChIKey is QZVYOLHLDZUJBV-UEWDXFNNSA-N. The full InChI is InChI=1S/C13H19NO6S2/c1-21(15,16)19-12-8-13(20-22(2,17)18)14(10-12)9-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13?/m0/s1.
What are the key properties of [(3S)-1-benzyl-5-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate?
[(3S)-1-benzyl-5-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate has a molecular weight of 349.43 g/mol, XLogP of 0.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-benzyl-5-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 87252176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).