methyl 2-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]-2-methylpropanoate

C15H19BrO3 — CID 116873617

IUPACmethyl 2-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)C1(c2cc(Br)ccc2C)COC1
InChIInChI=1S/C15H19BrO3/c1-10-5-6-11(16)7-12(10)15(8-19-9-15)14(2,3)13(17)18-4/h5-7H,8-9H2,1-4H3
InChIKeyLWHCPOPKSUOKKV-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.22
Rot. Bonds3

About methyl 2-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]-2-methylpropanoate

methyl 2-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]-2-methylpropanoate (PubChem CID 116873617) has the molecular formula C15H19BrO3 and a molecular weight of 327.22 g/mol. Its IUPAC name is methyl 2-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]-2-methylpropanoate
PubChem CID116873617
Molecular FormulaC15H19BrO3
Molecular Weight327.22 g/mol
Exact Mass326.05
IUPAC Namemethyl 2-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)C1(c2cc(Br)ccc2C)COC1
InChIInChI=1S/C15H19BrO3/c1-10-5-6-11(16)7-12(10)15(8-19-9-15)14(2,3)13(17)18-4/h5-7H,8-9H2,1-4H3
InChIKeyLWHCPOPKSUOKKV-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate
CID 116875059
3-(5-bromo-2-methylphenyl)oxetan-3-ol
CID 116873033
methyl 1-(5-bromo-2-methylphenyl)cyclopropane-1-carboxylate
CID 116964024
methyl 2-(5-bromo-2-methylphenoxy)-2-methylpropanoate
CID 141293494
[3-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]oxetan-3-yl]methanol
CID 116875156
methyl 3-(4-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoate
CID 104643651
methyl 2-(3-bromophenyl)-2-(2-methylanilino)propanoate
CID 60992627
ethyl 3-(5-bromo-2-methoxyphenyl)oxetane-3-carboxylate
CID 116875798
methyl 2-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]acetate
CID 116873444
methyl 1-[(5-bromo-2-methylanilino)methyl]cyclobutane-1-carboxylate
CID 115247224
methyl 4-(5-bromo-2-methylphenoxy)-2,2-dimethyl-3-oxobutanoate
CID 112752353
[1-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]cyclobutyl]methanol
CID 116875023

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]-2-methylpropanoate (CID 116873617) is methyl 2-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]-2-methylpropanoate is COC(=O)C(C)(C)C1(c2cc(Br)ccc2C)COC1.
What is the InChIKey of methyl 2-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]-2-methylpropanoate?
The InChIKey is LWHCPOPKSUOKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO3/c1-10-5-6-11(16)7-12(10)15(8-19-9-15)14(2,3)13(17)18-4/h5-7H,8-9H2,1-4H3.
What are the key properties of methyl 2-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]-2-methylpropanoate?
methyl 2-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]-2-methylpropanoate has a molecular weight of 327.22 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]-2-methylpropanoate is sourced from PubChem (CID 116873617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).