2-[(2-bromo-3-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid

C11H10BrFO4 — CID 103973298

IUPAC2-[(2-bromo-3-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(Cc1cccc(F)c1Br)C(=O)O
InChIInChI=1S/C11H10BrFO4/c1-17-11(16)7(10(14)15)5-6-3-2-4-8(13)9(6)12/h2-4,7H,5H2,1H3,(H,14,15)
InChIKeyOXSVOZTYDKSNBV-UHFFFAOYSA-N
MW305.10 g/mol
LogP2.00
Rot. Bonds4

About 2-[(2-bromo-3-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid

2-[(2-bromo-3-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid (PubChem CID 103973298) has the molecular formula C11H10BrFO4 and a molecular weight of 305.10 g/mol. Its IUPAC name is 2-[(2-bromo-3-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-3-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid
PubChem CID103973298
Molecular FormulaC11H10BrFO4
Molecular Weight305.10 g/mol
Exact Mass303.97
IUPAC Name2-[(2-bromo-3-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(Cc1cccc(F)c1Br)C(=O)O
InChIInChI=1S/C11H10BrFO4/c1-17-11(16)7(10(14)15)5-6-3-2-4-8(13)9(6)12/h2-4,7H,5H2,1H3,(H,14,15)
InChIKeyOXSVOZTYDKSNBV-UHFFFAOYSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.10
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-6-fluorobenzoic acid
CID 171238482
methyl (2R)-2-amino-3-(2-fluorophenyl)propanoate;hydrochloride
CID 69489037
methyl 2-amino-3-(3-fluoro-2-methoxyphenyl)propanoate
CID 167713395
[1-(2-bromo-3-fluorophenyl)-3-(2,6-difluorophenyl)propan-2-yl]hydrazine
CID 105327024
[1-(2-bromo-3-fluorophenyl)-4-(2-methoxyethoxy)butan-2-yl]hydrazine
CID 102929724
1-(2-bromo-3-fluorophenyl)-4-(2-methoxyethoxy)butan-2-amine
CID 102927780
dimethyl 2-[(2-chloro-6-fluorophenyl)methyl]propanedioate
CID 94283457
methyl 2-chloro-3-(2,3-difluorophenyl)propanoate
CID 83195193
(2S)-2-amino-3-[(2-bromo-3-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443915
[1-(2-bromo-3-fluorophenyl)-3-(4-methoxyphenyl)propan-2-yl]hydrazine
CID 105205390
3-(2-bromo-3-fluorophenyl)-1-methoxy-N-methyl-1-phenylpropan-2-amine
CID 116772577
methyl 2-(2-bromo-6-fluoroanilino)butanoate
CID 107598578

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid?
The IUPAC name of 2-[(2-bromo-3-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid (CID 103973298) is 2-[(2-bromo-3-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-[(2-bromo-3-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid?
The canonical SMILES for 2-[(2-bromo-3-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid is COC(=O)C(Cc1cccc(F)c1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromo-3-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid?
The InChIKey is OXSVOZTYDKSNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO4/c1-17-11(16)7(10(14)15)5-6-3-2-4-8(13)9(6)12/h2-4,7H,5H2,1H3,(H,14,15).
What are the key properties of 2-[(2-bromo-3-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid?
2-[(2-bromo-3-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid has a molecular weight of 305.10 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid is sourced from PubChem (CID 103973298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).