3-[3-(bromomethyl)-2-ethoxycarbonylphenyl]propanoic acid

C13H15BrO4 — CID 134648712

IUPAC3-[3-(bromomethyl)-2-ethoxycarbonylphenyl]propanoic acid
SMILESCCOC(=O)c1c(CBr)cccc1CCC(=O)O
InChIInChI=1S/C13H15BrO4/c1-2-18-13(17)12-9(6-7-11(15)16)4-3-5-10(12)8-14/h3-5H,2,6-8H2,1H3,(H,15,16)
InChIKeyGXKBGRRZVKQODT-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.78
Rot. Bonds6

About 3-[3-(bromomethyl)-2-ethoxycarbonylphenyl]propanoic acid

3-[3-(bromomethyl)-2-ethoxycarbonylphenyl]propanoic acid (PubChem CID 134648712) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is 3-[3-(bromomethyl)-2-ethoxycarbonylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(bromomethyl)-2-ethoxycarbonylphenyl]propanoic acid
PubChem CID134648712
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name3-[3-(bromomethyl)-2-ethoxycarbonylphenyl]propanoic acid
SMILESCCOC(=O)c1c(CBr)cccc1CCC(=O)O
InChIInChI=1S/C13H15BrO4/c1-2-18-13(17)12-9(6-7-11(15)16)4-3-5-10(12)8-14/h3-5H,2,6-8H2,1H3,(H,15,16)
InChIKeyGXKBGRRZVKQODT-UHFFFAOYSA-N
XLogP2.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.78
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

ethyl 2-(bromomethyl)-6-hydroxybenzoate
CID 69031020
ethyl 2-(bromomethyl)-6-(3-chloro-2-oxopropyl)benzoate
CID 134648977
ethyl 2-(3-bromopropyl)-6-hydroxybenzoate
CID 134642008
3-(3-ethoxycarbonyl-2-methylsulfanylphenyl)propanoic acid
CID 134642602
3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid
CID 134644332
3-[3-ethoxycarbonyl-2-(trifluoromethoxy)phenyl]propanoic acid
CID 134640979
ethyl 3-(bromomethyl)-2-(2-chloropropanoyl)benzoate
CID 134648939
ethyl 2-(3-bromo-2-oxopropyl)-6-hydroxybenzoate
CID 134641025
ethyl 2-methyl-6-(3-oxopropyl)benzoate
CID 134632321
ethyl 2-(3-bromopropyl)-6-cyanobenzoate
CID 134643074
ethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate
CID 134644460
3-(8-bromo-3-ethoxycarbonyl-2-methylquinolin-4-yl)propanoic acid
CID 167448655

Frequently Asked Questions

What is the IUPAC name of 3-[3-(bromomethyl)-2-ethoxycarbonylphenyl]propanoic acid?
The IUPAC name of 3-[3-(bromomethyl)-2-ethoxycarbonylphenyl]propanoic acid (CID 134648712) is 3-[3-(bromomethyl)-2-ethoxycarbonylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-(bromomethyl)-2-ethoxycarbonylphenyl]propanoic acid?
The canonical SMILES for 3-[3-(bromomethyl)-2-ethoxycarbonylphenyl]propanoic acid is CCOC(=O)c1c(CBr)cccc1CCC(=O)O.
What is the InChIKey of 3-[3-(bromomethyl)-2-ethoxycarbonylphenyl]propanoic acid?
The InChIKey is GXKBGRRZVKQODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-2-18-13(17)12-9(6-7-11(15)16)4-3-5-10(12)8-14/h3-5H,2,6-8H2,1H3,(H,15,16).
What are the key properties of 3-[3-(bromomethyl)-2-ethoxycarbonylphenyl]propanoic acid?
3-[3-(bromomethyl)-2-ethoxycarbonylphenyl]propanoic acid has a molecular weight of 315.16 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(bromomethyl)-2-ethoxycarbonylphenyl]propanoic acid is sourced from PubChem (CID 134648712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).