methyl 2-bromo-3-(1,2-oxazol-3-ylmethylamino)propanoate

C8H11BrN2O3 — CID 103259745

IUPACmethyl 2-bromo-3-(1,2-oxazol-3-ylmethylamino)propanoate
SMILESCOC(=O)C(Br)CNCc1ccon1
InChIInChI=1S/C8H11BrN2O3/c1-13-8(12)7(9)5-10-4-6-2-3-14-11-6/h2-3,7,10H,4-5H2,1H3
InChIKeyGIBXUVMGJUVDLE-UHFFFAOYSA-N
MW263.09 g/mol
LogP0.70
Rot. Bonds5

About methyl 2-bromo-3-(1,2-oxazol-3-ylmethylamino)propanoate

methyl 2-bromo-3-(1,2-oxazol-3-ylmethylamino)propanoate (PubChem CID 103259745) has the molecular formula C8H11BrN2O3 and a molecular weight of 263.09 g/mol. Its IUPAC name is methyl 2-bromo-3-(1,2-oxazol-3-ylmethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(1,2-oxazol-3-ylmethylamino)propanoate
PubChem CID103259745
Molecular FormulaC8H11BrN2O3
Molecular Weight263.09 g/mol
Exact Mass262.00
IUPAC Namemethyl 2-bromo-3-(1,2-oxazol-3-ylmethylamino)propanoate
SMILESCOC(=O)C(Br)CNCc1ccon1
InChIInChI=1S/C8H11BrN2O3/c1-13-8(12)7(9)5-10-4-6-2-3-14-11-6/h2-3,7,10H,4-5H2,1H3
InChIKeyGIBXUVMGJUVDLE-UHFFFAOYSA-N
XLogP0.70
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.09
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(1,2-oxazol-3-ylmethylamino)propanoate?
The IUPAC name of methyl 2-bromo-3-(1,2-oxazol-3-ylmethylamino)propanoate (CID 103259745) is methyl 2-bromo-3-(1,2-oxazol-3-ylmethylamino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(1,2-oxazol-3-ylmethylamino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(1,2-oxazol-3-ylmethylamino)propanoate is COC(=O)C(Br)CNCc1ccon1.
What is the InChIKey of methyl 2-bromo-3-(1,2-oxazol-3-ylmethylamino)propanoate?
The InChIKey is GIBXUVMGJUVDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O3/c1-13-8(12)7(9)5-10-4-6-2-3-14-11-6/h2-3,7,10H,4-5H2,1H3.
What are the key properties of methyl 2-bromo-3-(1,2-oxazol-3-ylmethylamino)propanoate?
methyl 2-bromo-3-(1,2-oxazol-3-ylmethylamino)propanoate has a molecular weight of 263.09 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(1,2-oxazol-3-ylmethylamino)propanoate is sourced from PubChem (CID 103259745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).