tert-butyl 3-(4-bromophenyl)propanoate

C13H17BrO2 — CID 10708234

IUPACtert-butyl 3-(4-bromophenyl)propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc(Br)cc1
InChIInChI=1S/C13H17BrO2/c1-13(2,3)16-12(15)9-6-10-4-7-11(14)8-5-10/h4-5,7-8H,6,9H2,1-3H3
InChIKeyOOXMNZPYSWHBOB-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.72
Rot. Bonds3

About tert-butyl 3-(4-bromophenyl)propanoate

tert-butyl 3-(4-bromophenyl)propanoate (PubChem CID 10708234) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is tert-butyl 3-(4-bromophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromophenyl)propanoate
PubChem CID10708234
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Nametert-butyl 3-(4-bromophenyl)propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc(Br)cc1
InChIInChI=1S/C13H17BrO2/c1-13(2,3)16-12(15)9-6-10-4-7-11(14)8-5-10/h4-5,7-8H,6,9H2,1-3H3
InChIKeyOOXMNZPYSWHBOB-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromophenyl)propanoate?
The IUPAC name of tert-butyl 3-(4-bromophenyl)propanoate (CID 10708234) is tert-butyl 3-(4-bromophenyl)propanoate.
What is the SMILES notation for tert-butyl 3-(4-bromophenyl)propanoate?
The canonical SMILES for tert-butyl 3-(4-bromophenyl)propanoate is CC(C)(C)OC(=O)CCc1ccc(Br)cc1.
What is the InChIKey of tert-butyl 3-(4-bromophenyl)propanoate?
The InChIKey is OOXMNZPYSWHBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-13(2,3)16-12(15)9-6-10-4-7-11(14)8-5-10/h4-5,7-8H,6,9H2,1-3H3.
What are the key properties of tert-butyl 3-(4-bromophenyl)propanoate?
tert-butyl 3-(4-bromophenyl)propanoate has a molecular weight of 285.18 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromophenyl)propanoate is sourced from PubChem (CID 10708234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).