(5S)-3-(4-bromo-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid

C11H9BrFNO3 — CID 95658994

IUPAC(5S)-3-(4-bromo-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESC[C@@]1(C(=O)O)CC(c2ccc(Br)cc2F)=NO1
InChIInChI=1S/C11H9BrFNO3/c1-11(10(15)16)5-9(14-17-11)7-3-2-6(12)4-8(7)13/h2-4H,5H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyQYANCOVURORQSS-NSHDSACASA-N
MW302.10 g/mol
LogP2.56
Rot. Bonds2

About (5S)-3-(4-bromo-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid

(5S)-3-(4-bromo-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 95658994) has the molecular formula C11H9BrFNO3 and a molecular weight of 302.10 g/mol. Its IUPAC name is (5S)-3-(4-bromo-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name(5S)-3-(4-bromo-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
PubChem CID95658994
Molecular FormulaC11H9BrFNO3
Molecular Weight302.10 g/mol
Exact Mass300.97
IUPAC Name(5S)-3-(4-bromo-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESC[C@@]1(C(=O)O)CC(c2ccc(Br)cc2F)=NO1
InChIInChI=1S/C11H9BrFNO3/c1-11(10(15)16)5-9(14-17-11)7-3-2-6(12)4-8(7)13/h2-4H,5H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyQYANCOVURORQSS-NSHDSACASA-N
XLogP2.56
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.10
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(4-bromo-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of (5S)-3-(4-bromo-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid (CID 95658994) is (5S)-3-(4-bromo-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for (5S)-3-(4-bromo-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for (5S)-3-(4-bromo-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid is C[C@@]1(C(=O)O)CC(c2ccc(Br)cc2F)=NO1.
What is the InChIKey of (5S)-3-(4-bromo-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is QYANCOVURORQSS-NSHDSACASA-N. The full InChI is InChI=1S/C11H9BrFNO3/c1-11(10(15)16)5-9(14-17-11)7-3-2-6(12)4-8(7)13/h2-4H,5H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (5S)-3-(4-bromo-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
(5S)-3-(4-bromo-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 302.10 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(4-bromo-2-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 95658994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).