2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid

C13H15BrO3 — CID 81008346

IUPAC2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(CC2CCC2C(=O)O)cc1Br
InChIInChI=1S/C13H15BrO3/c1-17-12-5-2-8(7-11(12)14)6-9-3-4-10(9)13(15)16/h2,5,7,9-10H,3-4,6H2,1H3,(H,15,16)
InChIKeyIYVCPJAYJQTORU-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.11
Rot. Bonds4

About 2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid

2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid (PubChem CID 81008346) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
PubChem CID81008346
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(CC2CCC2C(=O)O)cc1Br
InChIInChI=1S/C13H15BrO3/c1-17-12-5-2-8(7-11(12)14)6-9-3-4-10(9)13(15)16/h2,5,7,9-10H,3-4,6H2,1H3,(H,15,16)
InChIKeyIYVCPJAYJQTORU-UHFFFAOYSA-N
XLogP3.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-bromo-4-methoxyphenyl)methoxy]cyclohexane-1-carboxylic acid
CID 114451056
2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone
CID 64982207
2-bromo-4-[(3-bromocyclopentyl)methyl]-1-methoxybenzene
CID 64507816
4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one
CID 83262616
2-(3-bromo-4-methoxyphenyl)-N-cyclopropylacetamide
CID 110767767
1-[(3-bromo-4-methoxyphenyl)methyl]-3-chlorocycloheptane
CID 64507965
1-(3-aminocyclopentyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116587325
2-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 84708784
2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone
CID 54971754
1-bromo-3-[(3-bromo-4-methoxyphenyl)methyl]cycloheptane
CID 64507177
2-[(4-fluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 81009457
1-(2-aminocyclohexyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116580018

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid (CID 81008346) is 2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid is COc1ccc(CC2CCC2C(=O)O)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is IYVCPJAYJQTORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-17-12-5-2-8(7-11(12)14)6-9-3-4-10(9)13(15)16/h2,5,7,9-10H,3-4,6H2,1H3,(H,15,16).
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid?
2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 299.16 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81008346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).