methyl 2-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]acetate

C13H15BrO4 — CID 116873444

IUPACmethyl 2-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]acetate
SMILESCOC(=O)CC1(c2cc(Br)ccc2OC)COC1
InChIInChI=1S/C13H15BrO4/c1-16-11-4-3-9(14)5-10(11)13(7-18-8-13)6-12(15)17-2/h3-5H,6-8H2,1-2H3
InChIKeyZCONWZCOCMGWDP-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.29
Rot. Bonds4

About methyl 2-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]acetate

methyl 2-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]acetate (PubChem CID 116873444) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is methyl 2-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]acetate
PubChem CID116873444
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Namemethyl 2-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]acetate
SMILESCOC(=O)CC1(c2cc(Br)ccc2OC)COC1
InChIInChI=1S/C13H15BrO4/c1-16-11-4-3-9(14)5-10(11)13(7-18-8-13)6-12(15)17-2/h3-5H,6-8H2,1-2H3
InChIKeyZCONWZCOCMGWDP-UHFFFAOYSA-N
XLogP2.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]acetate
CID 116873446
ethyl 3-(5-bromo-2-methoxyphenyl)oxetane-3-carboxylate
CID 116875798
3-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]-2,2-dimethylpropan-1-amine
CID 116870417
3-(5-bromo-2-methoxyphenyl)-3-methoxyoxetane
CID 116875930
1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid
CID 116874689
N-(5-bromo-2-methoxyphenyl)-3-(hydroxymethyl)oxetane-3-carboxamide
CID 115185194
[1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropyl]methanol
CID 116874725
methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]acetate
CID 116873442
methyl 1-(5-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 116842825
1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]propan-2-one
CID 116873839
methyl 2-[1-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107776410
methyl 2-(5-bromo-2-methoxyphenoxy)acetate
CID 178201298

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]acetate?
The IUPAC name of methyl 2-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]acetate (CID 116873444) is methyl 2-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]acetate.
What is the SMILES notation for methyl 2-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]acetate?
The canonical SMILES for methyl 2-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]acetate is COC(=O)CC1(c2cc(Br)ccc2OC)COC1.
What is the InChIKey of methyl 2-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]acetate?
The InChIKey is ZCONWZCOCMGWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-16-11-4-3-9(14)5-10(11)13(7-18-8-13)6-12(15)17-2/h3-5H,6-8H2,1-2H3.
What are the key properties of methyl 2-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]acetate?
methyl 2-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]acetate has a molecular weight of 315.16 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]acetate is sourced from PubChem (CID 116873444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).