[(3S)-3-benzyl-2-oxopyrrolidin-1-yl]methyl methanesulfonate

C13H17NO4S — CID 57106984

IUPAC[(3S)-3-benzyl-2-oxopyrrolidin-1-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCN1CC[C@H](Cc2ccccc2)C1=O
InChIInChI=1S/C13H17NO4S/c1-19(16,17)18-10-14-8-7-12(13(14)15)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-/m1/s1
InChIKeyLJVMOZNIBUUZMT-GFCCVEGCSA-N
MW283.35 g/mol
LogP1.01
Rot. Bonds5

About [(3S)-3-benzyl-2-oxopyrrolidin-1-yl]methyl methanesulfonate

[(3S)-3-benzyl-2-oxopyrrolidin-1-yl]methyl methanesulfonate (PubChem CID 57106984) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is [(3S)-3-benzyl-2-oxopyrrolidin-1-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3S)-3-benzyl-2-oxopyrrolidin-1-yl]methyl methanesulfonate
PubChem CID57106984
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name[(3S)-3-benzyl-2-oxopyrrolidin-1-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCN1CC[C@H](Cc2ccccc2)C1=O
InChIInChI=1S/C13H17NO4S/c1-19(16,17)18-10-14-8-7-12(13(14)15)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-/m1/s1
InChIKeyLJVMOZNIBUUZMT-GFCCVEGCSA-N
XLogP1.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.01
H-Bond Donors ≤ 50
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 [(3S)-3-benzyl-2-oxopyrrolidin-1-yl]methyl methanesulfonate?
The IUPAC name of [(3S)-3-benzyl-2-oxopyrrolidin-1-yl]methyl methanesulfonate (CID 57106984) is [(3S)-3-benzyl-2-oxopyrrolidin-1-yl]methyl methanesulfonate.
What is the SMILES notation for [(3S)-3-benzyl-2-oxopyrrolidin-1-yl]methyl methanesulfonate?
The canonical SMILES for [(3S)-3-benzyl-2-oxopyrrolidin-1-yl]methyl methanesulfonate is CS(=O)(=O)OCN1CC[C@H](Cc2ccccc2)C1=O.
What is the InChIKey of [(3S)-3-benzyl-2-oxopyrrolidin-1-yl]methyl methanesulfonate?
The InChIKey is LJVMOZNIBUUZMT-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-19(16,17)18-10-14-8-7-12(13(14)15)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-/m1/s1.
What are the key properties of [(3S)-3-benzyl-2-oxopyrrolidin-1-yl]methyl methanesulfonate?
[(3S)-3-benzyl-2-oxopyrrolidin-1-yl]methyl methanesulfonate has a molecular weight of 283.35 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-benzyl-2-oxopyrrolidin-1-yl]methyl methanesulfonate is sourced from PubChem (CID 57106984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).