1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid

C14H15BrO4 — CID 116874689

IUPAC1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(Br)cc1C1(C2(C(=O)O)CC2)COC1
InChIInChI=1S/C14H15BrO4/c1-18-11-3-2-9(15)6-10(11)14(7-19-8-14)13(4-5-13)12(16)17/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyMDOIILLTAKORIP-UHFFFAOYSA-N
MW327.17 g/mol
LogP2.59
Rot. Bonds4

About 1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid

1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 116874689) has the molecular formula C14H15BrO4 and a molecular weight of 327.17 g/mol. Its IUPAC name is 1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid
PubChem CID116874689
Molecular FormulaC14H15BrO4
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(Br)cc1C1(C2(C(=O)O)CC2)COC1
InChIInChI=1S/C14H15BrO4/c1-18-11-3-2-9(15)6-10(11)14(7-19-8-14)13(4-5-13)12(16)17/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyMDOIILLTAKORIP-UHFFFAOYSA-N
XLogP2.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropyl]methanol
CID 116874725
methyl 1-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate
CID 116875059
3-(5-bromo-2-methoxyphenyl)-3-methoxyoxetane
CID 116875930
ethyl 3-(5-bromo-2-methoxyphenyl)oxetane-3-carboxylate
CID 116875798
methyl 2-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]acetate
CID 116873444
4-[(5-bromo-2-methoxyphenyl)methyl]oxane-4-carboxylic acid
CID 62906299
N-(5-bromo-2-methoxyphenyl)-3-(hydroxymethyl)oxetane-3-carboxamide
CID 115185194
1-[3-(2,5-difluorophenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid
CID 116874690
methyl 1-(5-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 116842825
1-[(5-bromo-2-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096794
4-bromo-1-methoxy-2-(1-methylcyclohexyl)benzene
CID 10684359
3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid
CID 63014707

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid (CID 116874689) is 1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid is COc1ccc(Br)cc1C1(C2(C(=O)O)CC2)COC1.
What is the InChIKey of 1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid?
The InChIKey is MDOIILLTAKORIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO4/c1-18-11-3-2-9(15)6-10(11)14(7-19-8-14)13(4-5-13)12(16)17/h2-3,6H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid?
1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 327.17 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116874689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).