1-[5-bromo-2-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid

C13H15BrO3 — CID 117481795

IUPAC1-[5-bromo-2-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid
SMILESCOCc1ccc(Br)cc1C1(C(=O)O)CCC1
InChIInChI=1S/C13H15BrO3/c1-17-8-9-3-4-10(14)7-11(9)13(12(15)16)5-2-6-13/h3-4,7H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyFLGSPQIJPCADFM-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.10
Rot. Bonds4

About 1-[5-bromo-2-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid

1-[5-bromo-2-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid (PubChem CID 117481795) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is 1-[5-bromo-2-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-bromo-2-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid
PubChem CID117481795
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name1-[5-bromo-2-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid
SMILESCOCc1ccc(Br)cc1C1(C(=O)O)CCC1
InChIInChI=1S/C13H15BrO3/c1-17-8-9-3-4-10(14)7-11(9)13(12(15)16)5-2-6-13/h3-4,7H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyFLGSPQIJPCADFM-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-ethylphenyl)cyclohexane-1-carboxylic acid
CID 117496068
2-[1-[5-bromo-2-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 117481724
1-(4-bromo-2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117498389
1-[2-methoxy-3-(methoxymethyl)phenyl]cyclopentane-1-carboxylic acid
CID 117415224
1-[2,6-difluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid
CID 117393638
1-[2,5-difluoro-4-(methoxymethyl)phenyl]cyclopentane-1-carboxylic acid
CID 117428758
1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid
CID 117434426
1-[2-fluoro-5-(methoxymethyl)phenyl]cyclopentane-1-carboxylic acid
CID 117383760
1-(5-bromo-3-fluoro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117466689
1-[4-fluoro-2-methoxy-6-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid
CID 117424259
1-[2-fluoro-5-(methoxymethyl)phenyl]cyclohexane-1-carboxylic acid
CID 117419802
methyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate
CID 141482176

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[5-bromo-2-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid (CID 117481795) is 1-[5-bromo-2-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[5-bromo-2-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[5-bromo-2-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid is COCc1ccc(Br)cc1C1(C(=O)O)CCC1.
What is the InChIKey of 1-[5-bromo-2-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is FLGSPQIJPCADFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-17-8-9-3-4-10(14)7-11(9)13(12(15)16)5-2-6-13/h3-4,7H,2,5-6,8H2,1H3,(H,15,16).
What are the key properties of 1-[5-bromo-2-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid?
1-[5-bromo-2-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 299.16 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117481795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).