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

C13H15BrO3 — CID 116963863

IUPACmethyl 1-(3-bromo-4-methoxyphenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(OC)c(Br)c2)CCC1
InChIInChI=1S/C13H15BrO3/c1-16-11-5-4-9(8-10(11)14)13(6-3-7-13)12(15)17-2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyJCXNZPFNVHCXHS-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.05
Rot. Bonds3

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

methyl 1-(3-bromo-4-methoxyphenyl)cyclobutane-1-carboxylate (PubChem CID 116963863) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is methyl 1-(3-bromo-4-methoxyphenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromo-4-methoxyphenyl)cyclobutane-1-carboxylate
PubChem CID116963863
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Namemethyl 1-(3-bromo-4-methoxyphenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(OC)c(Br)c2)CCC1
InChIInChI=1S/C13H15BrO3/c1-16-11-5-4-9(8-10(11)14)13(6-3-7-13)12(15)17-2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyJCXNZPFNVHCXHS-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117498388
methyl 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carboxylate
CID 116963848
1-(3-bromo-4-methoxyphenyl)cyclohexane-1-carbohydrazide
CID 116844512
methyl 1-(4-hydroxy-3-methoxyphenyl)cyclopentane-1-carboxylate
CID 146506690
methyl 1-(3-bromo-4-propan-2-yloxyphenyl)cyclopropane-1-carboxylate
CID 105426599
methyl 1-(4-bromo-3-fluorophenyl)cyclobutane-1-carboxylate
CID 116989068
methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate
CID 75487937
methyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate
CID 116963872
methyl 1-(6-methylnaphthalen-2-yl)cyclobutane-1-carboxylate
CID 116963948
methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate
CID 59129309
methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate
CID 112724218
methyl 1-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylate
CID 90298966

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromo-4-methoxyphenyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(3-bromo-4-methoxyphenyl)cyclobutane-1-carboxylate (CID 116963863) is methyl 1-(3-bromo-4-methoxyphenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-bromo-4-methoxyphenyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(3-bromo-4-methoxyphenyl)cyclobutane-1-carboxylate is COC(=O)C1(c2ccc(OC)c(Br)c2)CCC1.
What is the InChIKey of methyl 1-(3-bromo-4-methoxyphenyl)cyclobutane-1-carboxylate?
The InChIKey is JCXNZPFNVHCXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-16-11-5-4-9(8-10(11)14)13(6-3-7-13)12(15)17-2/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of methyl 1-(3-bromo-4-methoxyphenyl)cyclobutane-1-carboxylate?
methyl 1-(3-bromo-4-methoxyphenyl)cyclobutane-1-carboxylate has a molecular weight of 299.16 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromo-4-methoxyphenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 116963863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).