methyl 2-bromo-3-cyclobutyloxypropanoate

C8H13BrO3 — CID 81092556

IUPACmethyl 2-bromo-3-cyclobutyloxypropanoate
SMILESCOC(=O)C(Br)COC1CCC1
InChIInChI=1S/C8H13BrO3/c1-11-8(10)7(9)5-12-6-3-2-4-6/h6-7H,2-5H2,1H3
InChIKeyDZWHVFLILUORLH-UHFFFAOYSA-N
MW237.09 g/mol
LogP1.49
Rot. Bonds4

About methyl 2-bromo-3-cyclobutyloxypropanoate

methyl 2-bromo-3-cyclobutyloxypropanoate (PubChem CID 81092556) has the molecular formula C8H13BrO3 and a molecular weight of 237.09 g/mol. Its IUPAC name is methyl 2-bromo-3-cyclobutyloxypropanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-cyclobutyloxypropanoate
PubChem CID81092556
Molecular FormulaC8H13BrO3
Molecular Weight237.09 g/mol
Exact Mass236.00
IUPAC Namemethyl 2-bromo-3-cyclobutyloxypropanoate
SMILESCOC(=O)C(Br)COC1CCC1
InChIInChI=1S/C8H13BrO3/c1-11-8(10)7(9)5-12-6-3-2-4-6/h6-7H,2-5H2,1H3
InChIKeyDZWHVFLILUORLH-UHFFFAOYSA-N
XLogP1.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.09
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-3-(3-methylcyclohexyl)oxypropanoate
CID 81092090
methyl 2-acetamido-3-(3-methoxycyclohexyl)oxypropanoate
CID 65442802
methyl 4-cyclobutyloxy-2-(ethylamino)butanoate
CID 63033180
methyl (2S)-2-cyclobutyloxypropanoate
CID 103337973
methyl 2-bromo-3-(piperidin-3-ylmethoxy)propanoate
CID 83212383
methyl 2-bromo-3-(cyclohexanecarbonylamino)propanoate
CID 103492560
methyl 2-bromo-3-(cyclooctanecarbonylamino)propanoate
CID 103492357
methyl 2-bromo-3-[2-(2-methoxyethoxy)ethoxy]propanoate
CID 104559740
methyl 2-bromo-3-[cyclohexyl(2-hydroxyethyl)amino]propanoate
CID 81100095
[(2S)-1-cyclopentyloxypropan-2-yl] (2S)-2-aminopropanoate
CID 121466308
2,2-di(cyclobutyl)-N-(2-methylpropoxy)acetamide
CID 112745042
(2S)-3-cyclohexyloxy-2-(methylamino)propanoic acid
CID 177277401

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-cyclobutyloxypropanoate?
The IUPAC name of methyl 2-bromo-3-cyclobutyloxypropanoate (CID 81092556) is methyl 2-bromo-3-cyclobutyloxypropanoate.
What is the SMILES notation for methyl 2-bromo-3-cyclobutyloxypropanoate?
The canonical SMILES for methyl 2-bromo-3-cyclobutyloxypropanoate is COC(=O)C(Br)COC1CCC1.
What is the InChIKey of methyl 2-bromo-3-cyclobutyloxypropanoate?
The InChIKey is DZWHVFLILUORLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO3/c1-11-8(10)7(9)5-12-6-3-2-4-6/h6-7H,2-5H2,1H3.
What are the key properties of methyl 2-bromo-3-cyclobutyloxypropanoate?
methyl 2-bromo-3-cyclobutyloxypropanoate has a molecular weight of 237.09 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-cyclobutyloxypropanoate is sourced from PubChem (CID 81092556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).