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

C13H15ClO3 — CID 116963848

IUPACmethyl 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(OC)c(Cl)c2)CCC1
InChIInChI=1S/C13H15ClO3/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
InChIKeyARKIQPIITNDAGG-UHFFFAOYSA-N
MW254.71 g/mol
LogP2.94
Rot. Bonds3

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

methyl 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carboxylate (PubChem CID 116963848) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is methyl 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carboxylate
PubChem CID116963848
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Namemethyl 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(OC)c(Cl)c2)CCC1
InChIInChI=1S/C13H15ClO3/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
InChIKeyARKIQPIITNDAGG-UHFFFAOYSA-N
XLogP2.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(3-bromo-4-methoxyphenyl)cyclobutane-1-carboxylate
CID 116963863
methyl 1-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxylate
CID 116963906
methyl 1-(4-hydroxy-3-methoxyphenyl)cyclopentane-1-carboxylate
CID 146506690
methyl 1-(3-chloro-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 116842813
methyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate
CID 116963872
1-(3-chloro-4-methoxyphenyl)cyclopentane-1-carbaldehyde
CID 82129814
methyl 1-(4-bromo-3-fluorophenyl)cyclobutane-1-carboxylate
CID 116989068
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-chloro-4-propan-2-ylsulfanylphenyl)cyclopropane-1-carboxylate
CID 105426605
methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate
CID 112724218
methyl 1-(3-chloro-4-ethylsulfonylphenyl)cyclopropane-1-carboxylate
CID 105426628

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carboxylate (CID 116963848) is methyl 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carboxylate is COC(=O)C1(c2ccc(OC)c(Cl)c2)CCC1.
What is the InChIKey of methyl 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carboxylate?
The InChIKey is ARKIQPIITNDAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/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-chloro-4-methoxyphenyl)cyclobutane-1-carboxylate?
methyl 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carboxylate has a molecular weight of 254.71 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 116963848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).