[(2R)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate

C14H18BrNO4S — CID 86672770

IUPAC[(2R)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate
SMILESCc1cc(N2C(=O)CC[C@@H]2COS(C)(=O)=O)cc(C)c1Br
InChIInChI=1S/C14H18BrNO4S/c1-9-6-12(7-10(2)14(9)15)16-11(4-5-13(16)17)8-20-21(3,18)19/h6-7,11H,4-5,8H2,1-3H3/t11-/m1/s1
InChIKeyHDTWPCJOORFZCR-LLVKDONJSA-N
MW376.27 g/mol
LogP2.54
Rot. Bonds4

About [(2R)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate

[(2R)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate (PubChem CID 86672770) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is [(2R)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2R)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate
PubChem CID86672770
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name[(2R)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate
SMILESCc1cc(N2C(=O)CC[C@@H]2COS(C)(=O)=O)cc(C)c1Br
InChIInChI=1S/C14H18BrNO4S/c1-9-6-12(7-10(2)14(9)15)16-11(4-5-13(16)17)8-20-21(3,18)19/h6-7,11H,4-5,8H2,1-3H3/t11-/m1/s1
InChIKeyHDTWPCJOORFZCR-LLVKDONJSA-N
XLogP2.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate?
The IUPAC name of [(2R)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate (CID 86672770) is [(2R)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2R)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2R)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate is Cc1cc(N2C(=O)CC[C@@H]2COS(C)(=O)=O)cc(C)c1Br.
What is the InChIKey of [(2R)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate?
The InChIKey is HDTWPCJOORFZCR-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-9-6-12(7-10(2)14(9)15)16-11(4-5-13(16)17)8-20-21(3,18)19/h6-7,11H,4-5,8H2,1-3H3/t11-/m1/s1.
What are the key properties of [(2R)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate?
[(2R)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate has a molecular weight of 376.27 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 86672770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).