[(2R)-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate

C12H15NO4S — CID 13306710

IUPAC[(2R)-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CCC(=O)N2)cc1
InChIInChI=1S/C12H15NO4S/c1-9-2-5-11(6-3-9)18(15,16)17-8-10-4-7-12(14)13-10/h2-3,5-6,10H,4,7-8H2,1H3,(H,13,14)/t10-/m1/s1
InChIKeyAMZNHHZJURKRFX-SNVBAGLBSA-N
MW269.32 g/mol
LogP0.98
Rot. Bonds4

About [(2R)-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate

[(2R)-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 13306710) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is [(2R)-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID13306710
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name[(2R)-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CCC(=O)N2)cc1
InChIInChI=1S/C12H15NO4S/c1-9-2-5-11(6-3-9)18(15,16)17-8-10-4-7-12(14)13-10/h2-3,5-6,10H,4,7-8H2,1H3,(H,13,14)/t10-/m1/s1
InChIKeyAMZNHHZJURKRFX-SNVBAGLBSA-N
XLogP0.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(2R)-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate (CID 13306710) is [(2R)-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2CCC(=O)N2)cc1.
What is the InChIKey of [(2R)-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is AMZNHHZJURKRFX-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9-2-5-11(6-3-9)18(15,16)17-8-10-4-7-12(14)13-10/h2-3,5-6,10H,4,7-8H2,1H3,(H,13,14)/t10-/m1/s1.
What are the key properties of [(2R)-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate?
[(2R)-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 269.32 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 13306710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).