methyl 1-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate

C15H17BrO3 — CID 116875059

IUPACmethyl 1-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C2(c3cc(Br)ccc3C)COC2)CC1
InChIInChI=1S/C15H17BrO3/c1-10-3-4-11(16)7-12(10)15(8-19-9-15)14(5-6-14)13(17)18-2/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyMKDXQPTZIIUZAB-UHFFFAOYSA-N
MW325.20 g/mol
LogP2.98
Rot. Bonds3

About methyl 1-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate

methyl 1-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate (PubChem CID 116875059) has the molecular formula C15H17BrO3 and a molecular weight of 325.20 g/mol. Its IUPAC name is methyl 1-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate
PubChem CID116875059
Molecular FormulaC15H17BrO3
Molecular Weight325.20 g/mol
Exact Mass324.04
IUPAC Namemethyl 1-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C2(c3cc(Br)ccc3C)COC2)CC1
InChIInChI=1S/C15H17BrO3/c1-10-3-4-11(16)7-12(10)15(8-19-9-15)14(5-6-14)13(17)18-2/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyMKDXQPTZIIUZAB-UHFFFAOYSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate (CID 116875059) is methyl 1-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate is COC(=O)C1(C2(c3cc(Br)ccc3C)COC2)CC1.
What is the InChIKey of methyl 1-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate?
The InChIKey is MKDXQPTZIIUZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO3/c1-10-3-4-11(16)7-12(10)15(8-19-9-15)14(5-6-14)13(17)18-2/h3-4,7H,5-6,8-9H2,1-2H3.
What are the key properties of methyl 1-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate?
methyl 1-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate has a molecular weight of 325.20 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 116875059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).