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

C14H15BrFNO6S — CID 118050437

IUPAC(2R)-3-[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
SMILESC[C@@](C[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)Br)F)(C(=O)O)S(=O)(=O)C
InChIInChI=1S/C14H15BrFNO6S/c1-14(12(18)19,24(2,21)22)6-9-7-17(13(20)23-9)8-3-4-10(15)11(16)5-8/h3-5,9H,6-7H2,1-2H3,(H,18,19)/t9-,14+/m0/s1
InChIKeyCQHXXFFCRFURCG-LKFCYVNXSA-N
MW424.24 g/mol
LogP1.90
Rot. Bonds5

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

(2R)-3-[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid (PubChem CID 118050437) has the molecular formula C14H15BrFNO6S and a molecular weight of 424.24 g/mol. Its IUPAC name is (2R)-3-[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
PubChem CID118050437
Molecular FormulaC14H15BrFNO6S
Molecular Weight424.24 g/mol
Exact Mass422.98
IUPAC Name(2R)-3-[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
SMILESC[C@@](C[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)Br)F)(C(=O)O)S(=O)(=O)C
InChIInChI=1S/C14H15BrFNO6S/c1-14(12(18)19,24(2,21)22)6-9-7-17(13(20)23-9)8-3-4-10(15)11(16)5-8/h3-5,9H,6-7H2,1-2H3,(H,18,19)/t9-,14+/m0/s1
InChIKeyCQHXXFFCRFURCG-LKFCYVNXSA-N
XLogP1.90
TPSA109.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity623

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.24
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The IUPAC name of (2R)-3-[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid (CID 118050437) is (2R)-3-[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid.
What is the SMILES notation for (2R)-3-[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The canonical SMILES for (2R)-3-[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid is C[C@@](C[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)Br)F)(C(=O)O)S(=O)(=O)C.
What is the InChIKey of (2R)-3-[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The InChIKey is CQHXXFFCRFURCG-LKFCYVNXSA-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)8-3-4-10(15)11(16)5-8/h3-5,9H,6-7H2,1-2H3,(H,18,19)/t9-,14+/m0/s1.
What are the key properties of (2R)-3-[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
(2R)-3-[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid has a molecular weight of 424.24 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid is sourced from PubChem (CID 118050437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).