ethyl 2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoate

C12H18BrNO4 — CID 135147171

IUPACethyl 2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCCOC(=O)C(c1cc(OCCBr)no1)C(C)C
InChIInChI=1S/C12H18BrNO4/c1-4-16-12(15)11(8(2)3)9-7-10(14-18-9)17-6-5-13/h7-8,11H,4-6H2,1-3H3
InChIKeyIKVYLOBGDOBZBM-UHFFFAOYSA-N
MW320.18 g/mol
LogP2.75
Rot. Bonds7

About ethyl 2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoate

ethyl 2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoate (PubChem CID 135147171) has the molecular formula C12H18BrNO4 and a molecular weight of 320.18 g/mol. Its IUPAC name is ethyl 2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoate
PubChem CID135147171
Molecular FormulaC12H18BrNO4
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC Nameethyl 2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCCOC(=O)C(c1cc(OCCBr)no1)C(C)C
InChIInChI=1S/C12H18BrNO4/c1-4-16-12(15)11(8(2)3)9-7-10(14-18-9)17-6-5-13/h7-8,11H,4-6H2,1-3H3
InChIKeyIKVYLOBGDOBZBM-UHFFFAOYSA-N
XLogP2.75
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoate?
The IUPAC name of ethyl 2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoate (CID 135147171) is ethyl 2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoate is CCOC(=O)C(c1cc(OCCBr)no1)C(C)C.
What is the InChIKey of ethyl 2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoate?
The InChIKey is IKVYLOBGDOBZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO4/c1-4-16-12(15)11(8(2)3)9-7-10(14-18-9)17-6-5-13/h7-8,11H,4-6H2,1-3H3.
What are the key properties of ethyl 2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoate?
ethyl 2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoate has a molecular weight of 320.18 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoate is sourced from PubChem (CID 135147171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).