methyl 3-bromo-4-cyclobutyloxybenzoate

C12H13BrO3 — CID 18782514

IUPACmethyl 3-bromo-4-cyclobutyloxybenzoate
SMILESCOC(=O)c1ccc(OC2CCC2)c(Br)c1
InChIInChI=1S/C12H13BrO3/c1-15-12(14)8-5-6-11(10(13)7-8)16-9-3-2-4-9/h5-7,9H,2-4H2,1H3
InChIKeyOWDKEZYFCOFRBP-UHFFFAOYSA-N
MW285.14 g/mol
LogP3.17
Rot. Bonds3

About methyl 3-bromo-4-cyclobutyloxybenzoate

methyl 3-bromo-4-cyclobutyloxybenzoate (PubChem CID 18782514) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is methyl 3-bromo-4-cyclobutyloxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-cyclobutyloxybenzoate
PubChem CID18782514
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Namemethyl 3-bromo-4-cyclobutyloxybenzoate
SMILESCOC(=O)c1ccc(OC2CCC2)c(Br)c1
InChIInChI=1S/C12H13BrO3/c1-15-12(14)8-5-6-11(10(13)7-8)16-9-3-2-4-9/h5-7,9H,2-4H2,1H3
InChIKeyOWDKEZYFCOFRBP-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-bromo-4-cyclobutyloxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
methyl 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]oxy-3-bromobenzoate
CID 70409899
methane;methyl 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)cyclohexyl]oxy-3-bromobenzoate
CID 70409898
tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 122634557
methyl 4-amino-3-cyclopropyloxybenzoate
CID 134284521
3-bromo-4-cyclobutyloxy-N'-hydroxybenzenecarboximidamide
CID 82800147
methyl 4-(4-aminocyclohexyl)oxy-3-methoxybenzoate
CID 117053323
2-bromo-1-cyclobutyloxy-4-methylbenzene
CID 84702402
methyl 3-bromo-4-[(3-methylcyclohexyl)oxymethyl]benzoate
CID 102765436
methyl 3-cyclopropyloxy-4-prop-1-en-2-ylbenzoate
CID 167708846
3-bromo-4-cyclopentyloxyphenol
CID 68761541
methyl 3-bromo-4-(3-oxobutan-2-yloxy)benzoate
CID 139560138

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-cyclobutyloxybenzoate?
The IUPAC name of methyl 3-bromo-4-cyclobutyloxybenzoate (CID 18782514) is methyl 3-bromo-4-cyclobutyloxybenzoate.
What is the SMILES notation for methyl 3-bromo-4-cyclobutyloxybenzoate?
The canonical SMILES for methyl 3-bromo-4-cyclobutyloxybenzoate is COC(=O)c1ccc(OC2CCC2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-cyclobutyloxybenzoate?
The InChIKey is OWDKEZYFCOFRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-15-12(14)8-5-6-11(10(13)7-8)16-9-3-2-4-9/h5-7,9H,2-4H2,1H3.
What are the key properties of methyl 3-bromo-4-cyclobutyloxybenzoate?
methyl 3-bromo-4-cyclobutyloxybenzoate has a molecular weight of 285.14 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-cyclobutyloxybenzoate is sourced from PubChem (CID 18782514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).