[1-benzyl-4-(fluoromethyl)-2-oxopyrrolidin-3-yl] methanesulfonate

C13H16FNO4S — CID 137480573

IUPAC[1-benzyl-4-(fluoromethyl)-2-oxopyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1C(=O)N(Cc2ccccc2)CC1CF
InChIInChI=1S/C13H16FNO4S/c1-20(17,18)19-12-11(7-14)9-15(13(12)16)8-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3
InChIKeyVPALTACCALSKDB-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.96
Rot. Bonds5

About [1-benzyl-4-(fluoromethyl)-2-oxopyrrolidin-3-yl] methanesulfonate

[1-benzyl-4-(fluoromethyl)-2-oxopyrrolidin-3-yl] methanesulfonate (PubChem CID 137480573) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is [1-benzyl-4-(fluoromethyl)-2-oxopyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[1-benzyl-4-(fluoromethyl)-2-oxopyrrolidin-3-yl] methanesulfonate
PubChem CID137480573
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name[1-benzyl-4-(fluoromethyl)-2-oxopyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1C(=O)N(Cc2ccccc2)CC1CF
InChIInChI=1S/C13H16FNO4S/c1-20(17,18)19-12-11(7-14)9-15(13(12)16)8-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3
InChIKeyVPALTACCALSKDB-UHFFFAOYSA-N
XLogP0.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.96
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 [1-benzyl-4-(fluoromethyl)-2-oxopyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [1-benzyl-4-(fluoromethyl)-2-oxopyrrolidin-3-yl] methanesulfonate (CID 137480573) is [1-benzyl-4-(fluoromethyl)-2-oxopyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [1-benzyl-4-(fluoromethyl)-2-oxopyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [1-benzyl-4-(fluoromethyl)-2-oxopyrrolidin-3-yl] methanesulfonate is CS(=O)(=O)OC1C(=O)N(Cc2ccccc2)CC1CF.
What is the InChIKey of [1-benzyl-4-(fluoromethyl)-2-oxopyrrolidin-3-yl] methanesulfonate?
The InChIKey is VPALTACCALSKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-20(17,18)19-12-11(7-14)9-15(13(12)16)8-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3.
What are the key properties of [1-benzyl-4-(fluoromethyl)-2-oxopyrrolidin-3-yl] methanesulfonate?
[1-benzyl-4-(fluoromethyl)-2-oxopyrrolidin-3-yl] methanesulfonate has a molecular weight of 301.34 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-4-(fluoromethyl)-2-oxopyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 137480573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).