2-(3-bromophenyl)-3-methoxy-2-(methoxymethyl)propanoic acid

C12H15BrO4 — CID 167505619

IUPAC2-(3-bromophenyl)-3-methoxy-2-(methoxymethyl)propanoic acid
SMILESCOCC(COC)(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C12H15BrO4/c1-16-7-12(8-17-2,11(14)15)9-4-3-5-10(13)6-9/h3-6H,7-8H2,1-2H3,(H,14,15)
InChIKeyLLNYBLDMXIVDMJ-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.06
Rot. Bonds6

About 2-(3-bromophenyl)-3-methoxy-2-(methoxymethyl)propanoic acid

2-(3-bromophenyl)-3-methoxy-2-(methoxymethyl)propanoic acid (PubChem CID 167505619) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-methoxy-2-(methoxymethyl)propanoic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-methoxy-2-(methoxymethyl)propanoic acid
PubChem CID167505619
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name2-(3-bromophenyl)-3-methoxy-2-(methoxymethyl)propanoic acid
SMILESCOCC(COC)(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C12H15BrO4/c1-16-7-12(8-17-2,11(14)15)9-4-3-5-10(13)6-9/h3-6H,7-8H2,1-2H3,(H,14,15)
InChIKeyLLNYBLDMXIVDMJ-UHFFFAOYSA-N
XLogP2.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid
CID 113361923
2-(3-bromophenyl)-1-methoxypropan-2-ol
CID 79566424
2-(aminomethyl)-3-methoxy-2-(3-methylphenyl)propanoic acid
CID 106490721
2-(3-bromophenyl)-2,2-difluoroacetic acid
CID 28740330
[(4R)-4-(3-bromophenyl)-5-hydroxy-2,4-dimethylpentan-2-yl] carbamate
CID 174673615
methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate
CID 125050386
azane;1-bromo-3-(trifluoromethyl)benzene;carbonic acid
CID 175115422
methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate
CID 66089307
methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate
CID 158531044
methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate
CID 171077124
methyl 2-(3-bromophenyl)-2-(ethylamino)propanoate
CID 60788201
2-(3-bromophenyl)propan-2-ylcarbamic acid
CID 68549708

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-methoxy-2-(methoxymethyl)propanoic acid?
The IUPAC name of 2-(3-bromophenyl)-3-methoxy-2-(methoxymethyl)propanoic acid (CID 167505619) is 2-(3-bromophenyl)-3-methoxy-2-(methoxymethyl)propanoic acid.
What is the SMILES notation for 2-(3-bromophenyl)-3-methoxy-2-(methoxymethyl)propanoic acid?
The canonical SMILES for 2-(3-bromophenyl)-3-methoxy-2-(methoxymethyl)propanoic acid is COCC(COC)(C(=O)O)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-3-methoxy-2-(methoxymethyl)propanoic acid?
The InChIKey is LLNYBLDMXIVDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-16-7-12(8-17-2,11(14)15)9-4-3-5-10(13)6-9/h3-6H,7-8H2,1-2H3,(H,14,15).
What are the key properties of 2-(3-bromophenyl)-3-methoxy-2-(methoxymethyl)propanoic acid?
2-(3-bromophenyl)-3-methoxy-2-(methoxymethyl)propanoic acid has a molecular weight of 303.15 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-methoxy-2-(methoxymethyl)propanoic acid is sourced from PubChem (CID 167505619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).