tert-butyl 3-bromo-4-methoxybenzoate

C12H15BrO3 — CID 71412415

IUPACtert-butyl 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C12H15BrO3/c1-12(2,3)16-11(14)8-5-6-10(15-4)9(13)7-8/h5-7H,1-4H3
InChIKeyDFZBVVBWFXQJMC-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.41
Rot. Bonds2

About tert-butyl 3-bromo-4-methoxybenzoate

tert-butyl 3-bromo-4-methoxybenzoate (PubChem CID 71412415) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is tert-butyl 3-bromo-4-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-bromo-4-methoxybenzoate
PubChem CID71412415
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Nametert-butyl 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C12H15BrO3/c1-12(2,3)16-11(14)8-5-6-10(15-4)9(13)7-8/h5-7H,1-4H3
InChIKeyDFZBVVBWFXQJMC-UHFFFAOYSA-N
XLogP3.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-4-methoxybenzoate?
The IUPAC name of tert-butyl 3-bromo-4-methoxybenzoate (CID 71412415) is tert-butyl 3-bromo-4-methoxybenzoate.
What is the SMILES notation for tert-butyl 3-bromo-4-methoxybenzoate?
The canonical SMILES for tert-butyl 3-bromo-4-methoxybenzoate is COc1ccc(C(=O)OC(C)(C)C)cc1Br.
What is the InChIKey of tert-butyl 3-bromo-4-methoxybenzoate?
The InChIKey is DFZBVVBWFXQJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-12(2,3)16-11(14)8-5-6-10(15-4)9(13)7-8/h5-7H,1-4H3.
What are the key properties of tert-butyl 3-bromo-4-methoxybenzoate?
tert-butyl 3-bromo-4-methoxybenzoate has a molecular weight of 287.15 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-4-methoxybenzoate is sourced from PubChem (CID 71412415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).