3-[(5S)-3-(4-bromo-2-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid

C14H15BrFNO6S — CID 118051999

IUPAC3-[(5S)-3-(4-bromo-2-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
SMILESCC(C[C@H]1CN(c2ccc(Br)cc2F)C(=O)O1)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C14H15BrFNO6S/c1-14(12(18)19,24(2,21)22)6-9-7-17(13(20)23-9)11-4-3-8(15)5-10(11)16/h3-5,9H,6-7H2,1-2H3,(H,18,19)/t9-,14?/m0/s1
InChIKeyJLFHEHRCXCWEIH-CUVJYRNJSA-N
MW424.24 g/mol
LogP2.19
Rot. Bonds5

About 3-[(5S)-3-(4-bromo-2-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid

3-[(5S)-3-(4-bromo-2-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid (PubChem CID 118051999) has the molecular formula C14H15BrFNO6S and a molecular weight of 424.24 g/mol. Its IUPAC name is 3-[(5S)-3-(4-bromo-2-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid.

Molecular Properties

Compound Name3-[(5S)-3-(4-bromo-2-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
PubChem CID118051999
Molecular FormulaC14H15BrFNO6S
Molecular Weight424.24 g/mol
Exact Mass422.98
IUPAC Name3-[(5S)-3-(4-bromo-2-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
SMILESCC(C[C@H]1CN(c2ccc(Br)cc2F)C(=O)O1)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C14H15BrFNO6S/c1-14(12(18)19,24(2,21)22)6-9-7-17(13(20)23-9)11-4-3-8(15)5-10(11)16/h3-5,9H,6-7H2,1-2H3,(H,18,19)/t9-,14?/m0/s1
InChIKeyJLFHEHRCXCWEIH-CUVJYRNJSA-N
XLogP2.19
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(4-bromo-2-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050743
(2R)-3-[(5S)-3-(4-bromo-2,6-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118051064
3-[3-(4-ethynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050525
3-[3-(4-bromophenyl)-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118050574
3-[3-[4-(methoxymethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050768
3-[(5S)-3-[4-(cyanomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050936
(2R)-3-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide
CID 118050471
3-[3-(2,3-difluoro-4-prop-1-ynylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118050604
(2R)-2-methyl-2-methylsulfonyl-3-[(5S)-2-oxo-3-(5-phenyl-2-pyridinyl)-1,3-oxazolidin-5-yl]propanoic acid
CID 118051075
(2R)-3-[(5S)-3-[4-[2-[3-(methoxymethyl)cyclobutyl]ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050554
3-[3-(4-but-2-ynoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118050858
3-[3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118050897

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-3-(4-bromo-2-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The IUPAC name of 3-[(5S)-3-(4-bromo-2-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid (CID 118051999) is 3-[(5S)-3-(4-bromo-2-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid.
What is the SMILES notation for 3-[(5S)-3-(4-bromo-2-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The canonical SMILES for 3-[(5S)-3-(4-bromo-2-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid is CC(C[C@H]1CN(c2ccc(Br)cc2F)C(=O)O1)(C(=O)O)S(C)(=O)=O.
What is the InChIKey of 3-[(5S)-3-(4-bromo-2-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The InChIKey is JLFHEHRCXCWEIH-CUVJYRNJSA-N. The full InChI is InChI=1S/C14H15BrFNO6S/c1-14(12(18)19,24(2,21)22)6-9-7-17(13(20)23-9)11-4-3-8(15)5-10(11)16/h3-5,9H,6-7H2,1-2H3,(H,18,19)/t9-,14?/m0/s1.
What are the key properties of 3-[(5S)-3-(4-bromo-2-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
3-[(5S)-3-(4-bromo-2-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid has a molecular weight of 424.24 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-3-(4-bromo-2-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid is sourced from PubChem (CID 118051999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).