2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid

C11H11BrO4 — CID 150848084

IUPAC2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid
SMILESCOC(=O)c1ccc(CC(Br)C(=O)O)cc1
InChIInChI=1S/C11H11BrO4/c1-16-11(15)8-4-2-7(3-5-8)6-9(12)10(13)14/h2-5,9H,6H2,1H3,(H,13,14)
InChIKeyKPLCHCVOCHAYEB-UHFFFAOYSA-N
MW287.11 g/mol
LogP1.86
Rot. Bonds4

About 2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid

2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid (PubChem CID 150848084) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is 2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid.

Molecular Properties

Compound Name2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid
PubChem CID150848084
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid
SMILESCOC(=O)c1ccc(CC(Br)C(=O)O)cc1
InChIInChI=1S/C11H11BrO4/c1-16-11(15)8-4-2-7(3-5-8)6-9(12)10(13)14/h2-5,9H,6H2,1H3,(H,13,14)
InChIKeyKPLCHCVOCHAYEB-UHFFFAOYSA-N
XLogP1.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-methoxypropyl)benzoate
CID 57294671
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 4-(2-methyl-3-oxopropyl)benzoate
CID 71336358
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
2-[(4-methoxycarbonylphenyl)methyl]-6-oxoheptanoic acid
CID 139771422
methyl 4-[1-(4-methoxyphenyl)propan-2-yloxy]benzoate
CID 86053961
3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155
(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid
CID 69423428
dimethyl (2R,3S)-2-hydroxy-3-[(4-methoxycarbonylphenyl)methyl]butanedioate
CID 11381321
methyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate
CID 14121889
methyl 4-[2-(2-chlorophenyl)-2-hydroxyethyl]benzoate
CID 67666844

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid?
The IUPAC name of 2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid (CID 150848084) is 2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid.
What is the SMILES notation for 2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid?
The canonical SMILES for 2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid is COC(=O)c1ccc(CC(Br)C(=O)O)cc1.
What is the InChIKey of 2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid?
The InChIKey is KPLCHCVOCHAYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-16-11(15)8-4-2-7(3-5-8)6-9(12)10(13)14/h2-5,9H,6H2,1H3,(H,13,14).
What are the key properties of 2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid?
2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid has a molecular weight of 287.11 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid is sourced from PubChem (CID 150848084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).