methyl 3-(4-bromo-3-methoxyphenyl)cyclobutane-1-carboxylate

C13H15BrO3 — CID 58122364

IUPACmethyl 3-(4-bromo-3-methoxyphenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(c2ccc(Br)c(OC)c2)C1
InChIInChI=1S/C13H15BrO3/c1-16-12-7-8(3-4-11(12)14)9-5-10(6-9)13(15)17-2/h3-4,7,9-10H,5-6H2,1-2H3
InChIKeyVFHJVERZLNLXJB-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.12
Rot. Bonds3

About methyl 3-(4-bromo-3-methoxyphenyl)cyclobutane-1-carboxylate

methyl 3-(4-bromo-3-methoxyphenyl)cyclobutane-1-carboxylate (PubChem CID 58122364) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is methyl 3-(4-bromo-3-methoxyphenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-3-methoxyphenyl)cyclobutane-1-carboxylate
PubChem CID58122364
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Namemethyl 3-(4-bromo-3-methoxyphenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(c2ccc(Br)c(OC)c2)C1
InChIInChI=1S/C13H15BrO3/c1-16-12-7-8(3-4-11(12)14)9-5-10(6-9)13(15)17-2/h3-4,7,9-10H,5-6H2,1-2H3
InChIKeyVFHJVERZLNLXJB-UHFFFAOYSA-N
XLogP3.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate
CID 139381571
[2-methoxy-5-[(1R,3R)-3-methoxycarbonylcyclopentyl]phenyl]boronic acid
CID 123306684
methyl 3-(3-aminophenyl)cyclobutane-1-carboxylate
CID 126696424
(2-bromo-5-cyclopropylphenyl) acetate
CID 150310157
cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 125470953
N-[3-(4-bromo-3-methoxyphenyl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 91216962
methyl 3-(5-fluoro-2-methoxyphenoxy)cyclobutane-1-carboxylate
CID 139373983
1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 82860618
N-(4-bromo-3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 71982759
methyl (2S,3R,5S)-2-(3,4-dimethoxyphenyl)-5-methylpiperidine-3-carboxylate
CID 10957323
4-bromo-N-[(3-cyclopropylphenyl)methyl]-3-methoxyaniline
CID 82858145
methyl (3S,5S)-5-(2-methoxyphenyl)piperidine-3-carboxylate
CID 99942732

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-3-methoxyphenyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-(4-bromo-3-methoxyphenyl)cyclobutane-1-carboxylate (CID 58122364) is methyl 3-(4-bromo-3-methoxyphenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-(4-bromo-3-methoxyphenyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-(4-bromo-3-methoxyphenyl)cyclobutane-1-carboxylate is COC(=O)C1CC(c2ccc(Br)c(OC)c2)C1.
What is the InChIKey of methyl 3-(4-bromo-3-methoxyphenyl)cyclobutane-1-carboxylate?
The InChIKey is VFHJVERZLNLXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-16-12-7-8(3-4-11(12)14)9-5-10(6-9)13(15)17-2/h3-4,7,9-10H,5-6H2,1-2H3.
What are the key properties of methyl 3-(4-bromo-3-methoxyphenyl)cyclobutane-1-carboxylate?
methyl 3-(4-bromo-3-methoxyphenyl)cyclobutane-1-carboxylate has a molecular weight of 299.16 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-3-methoxyphenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 58122364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).