(2R)-2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-3-fluoropropanoic acid

C12H9BrFNO4 — CID 138683986

IUPAC(2R)-2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-3-fluoropropanoic acid
SMILESO=C(O)[C@H](CF)Oc1ccc(Br)cc1-c1ccno1
InChIInChI=1S/C12H9BrFNO4/c13-7-1-2-9(18-11(6-14)12(16)17)8(5-7)10-3-4-15-19-10/h1-5,11H,6H2,(H,16,17)/t11-/m0/s1
InChIKeyGAKXDQVGUUDCJJ-NSHDSACASA-N
MW330.11 g/mol
LogP2.91
Rot. Bonds5

About (2R)-2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-3-fluoropropanoic acid

(2R)-2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-3-fluoropropanoic acid (PubChem CID 138683986) has the molecular formula C12H9BrFNO4 and a molecular weight of 330.11 g/mol. Its IUPAC name is (2R)-2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-3-fluoropropanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-3-fluoropropanoic acid
PubChem CID138683986
Molecular FormulaC12H9BrFNO4
Molecular Weight330.11 g/mol
Exact Mass328.97
IUPAC Name(2R)-2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-3-fluoropropanoic acid
SMILESO=C(O)[C@H](CF)Oc1ccc(Br)cc1-c1ccno1
InChIInChI=1S/C12H9BrFNO4/c13-7-1-2-9(18-11(6-14)12(16)17)8(5-7)10-3-4-15-19-10/h1-5,11H,6H2,(H,16,17)/t11-/m0/s1
InChIKeyGAKXDQVGUUDCJJ-NSHDSACASA-N
XLogP2.91
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.11
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-3-fluoropropanoic acid
CID 138684066
(2S)-2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]butanoic acid
CID 138684075
2-[4-bromo-5-fluoro-2-(1,2-oxazol-5-yl)phenoxy]propanoic acid
CID 138683950
2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]acetamide
CID 44723126
tert-butyl N-[1-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-4-methylpentan-2-yl]carbamate
CID 123459257
2-[4-bromo-2-(3-propan-2-yl-1,2-oxazol-5-yl)phenoxy]propanoic acid
CID 138684043
(2S)-2-(4-bromo-2-cyclopropylphenoxy)-4-fluorobutanoic acid
CID 138687053
2-[4-bromo-5-fluoro-2-(1,2-oxazol-3-yl)phenoxy]-3-fluoropropanoic acid
CID 138683966
2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid
CID 64669698
(2S)-2-(5-bromo-2-fluorophenoxy)-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 172790117
(2R)-2-(2-acetyl-4-bromophenoxy)-4-methylpentanoic acid
CID 114284684
2-(4-bromo-2-cyanophenoxy)butanoic acid
CID 83145907

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-3-fluoropropanoic acid?
The IUPAC name of (2R)-2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-3-fluoropropanoic acid (CID 138683986) is (2R)-2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-3-fluoropropanoic acid.
What is the SMILES notation for (2R)-2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-3-fluoropropanoic acid?
The canonical SMILES for (2R)-2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-3-fluoropropanoic acid is O=C(O)[C@H](CF)Oc1ccc(Br)cc1-c1ccno1.
What is the InChIKey of (2R)-2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-3-fluoropropanoic acid?
The InChIKey is GAKXDQVGUUDCJJ-NSHDSACASA-N. The full InChI is InChI=1S/C12H9BrFNO4/c13-7-1-2-9(18-11(6-14)12(16)17)8(5-7)10-3-4-15-19-10/h1-5,11H,6H2,(H,16,17)/t11-/m0/s1.
What are the key properties of (2R)-2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-3-fluoropropanoic acid?
(2R)-2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-3-fluoropropanoic acid has a molecular weight of 330.11 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-3-fluoropropanoic acid is sourced from PubChem (CID 138683986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).