ethyl 3-(5-bromo-2-methoxyphenyl)oxetane-3-carboxylate

C13H15BrO4 — CID 116875798

IUPACethyl 3-(5-bromo-2-methoxyphenyl)oxetane-3-carboxylate
SMILESCCOC(=O)C1(c2cc(Br)ccc2OC)COC1
InChIInChI=1S/C13H15BrO4/c1-3-18-12(15)13(7-17-8-13)10-6-9(14)4-5-11(10)16-2/h4-6H,3,7-8H2,1-2H3
InChIKeyIHWMLFMEKHLMFQ-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.29
Rot. Bonds4

About ethyl 3-(5-bromo-2-methoxyphenyl)oxetane-3-carboxylate

ethyl 3-(5-bromo-2-methoxyphenyl)oxetane-3-carboxylate (PubChem CID 116875798) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is ethyl 3-(5-bromo-2-methoxyphenyl)oxetane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(5-bromo-2-methoxyphenyl)oxetane-3-carboxylate
PubChem CID116875798
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Nameethyl 3-(5-bromo-2-methoxyphenyl)oxetane-3-carboxylate
SMILESCCOC(=O)C1(c2cc(Br)ccc2OC)COC1
InChIInChI=1S/C13H15BrO4/c1-3-18-12(15)13(7-17-8-13)10-6-9(14)4-5-11(10)16-2/h4-6H,3,7-8H2,1-2H3
InChIKeyIHWMLFMEKHLMFQ-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

ethyl 3-(2-methoxy-4,5-dimethylphenyl)oxetane-3-carboxylate
CID 116875799
methyl 2-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]acetate
CID 116873444
3-(5-bromo-2-methoxyphenyl)-3-methoxyoxetane
CID 116875930
1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid
CID 116874689
[1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropyl]methanol
CID 116874725
methyl 1-(5-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 116842825
3-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]-2,2-dimethylpropan-1-amine
CID 116870417
ethyl (4R)-7-bromo-4-hydroxy-1,3-dihydroisochromene-4-carboxylate
CID 125481091
N-(5-bromo-2-methoxyphenyl)-3-(hydroxymethyl)oxetane-3-carboxamide
CID 115185194
ethyl 5-bromo-1,3-dimethyl-2H-indole-3-carboxylate
CID 156819000
methyl 3-(3-ethoxy-4-methoxyphenyl)oxetane-3-carboxylate
CID 116989348
1-O-ethyl 3-O-methyl 1-amino-2-(5-bromo-2-methoxyphenyl)cyclobutane-1,3-dicarboxylate
CID 144616481

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-bromo-2-methoxyphenyl)oxetane-3-carboxylate?
The IUPAC name of ethyl 3-(5-bromo-2-methoxyphenyl)oxetane-3-carboxylate (CID 116875798) is ethyl 3-(5-bromo-2-methoxyphenyl)oxetane-3-carboxylate.
What is the SMILES notation for ethyl 3-(5-bromo-2-methoxyphenyl)oxetane-3-carboxylate?
The canonical SMILES for ethyl 3-(5-bromo-2-methoxyphenyl)oxetane-3-carboxylate is CCOC(=O)C1(c2cc(Br)ccc2OC)COC1.
What is the InChIKey of ethyl 3-(5-bromo-2-methoxyphenyl)oxetane-3-carboxylate?
The InChIKey is IHWMLFMEKHLMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-3-18-12(15)13(7-17-8-13)10-6-9(14)4-5-11(10)16-2/h4-6H,3,7-8H2,1-2H3.
What are the key properties of ethyl 3-(5-bromo-2-methoxyphenyl)oxetane-3-carboxylate?
ethyl 3-(5-bromo-2-methoxyphenyl)oxetane-3-carboxylate 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 ethyl 3-(5-bromo-2-methoxyphenyl)oxetane-3-carboxylate is sourced from PubChem (CID 116875798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).