methyl 2-bromo-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate

C7H10BrN3O3 — CID 106401835

IUPACmethyl 2-bromo-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate
SMILESCOC(=O)C(Br)CNCc1ncon1
InChIInChI=1S/C7H10BrN3O3/c1-13-7(12)5(8)2-9-3-6-10-4-14-11-6/h4-5,9H,2-3H2,1H3
InChIKeyHRCZEIWUXSNTFS-UHFFFAOYSA-N
MW264.08 g/mol
LogP0.10
Rot. Bonds5

About methyl 2-bromo-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate

methyl 2-bromo-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate (PubChem CID 106401835) has the molecular formula C7H10BrN3O3 and a molecular weight of 264.08 g/mol. Its IUPAC name is methyl 2-bromo-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate
PubChem CID106401835
Molecular FormulaC7H10BrN3O3
Molecular Weight264.08 g/mol
Exact Mass262.99
IUPAC Namemethyl 2-bromo-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate
SMILESCOC(=O)C(Br)CNCc1ncon1
InChIInChI=1S/C7H10BrN3O3/c1-13-7(12)5(8)2-9-3-6-10-4-14-11-6/h4-5,9H,2-3H2,1H3
InChIKeyHRCZEIWUXSNTFS-UHFFFAOYSA-N
XLogP0.10
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.08
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-(1,2-oxazol-3-ylmethylamino)propanoate
CID 103259745
2-methyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid
CID 106398580
2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide
CID 106395520
2,2-difluoro-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine
CID 106399000
methyl 2-bromo-3-[(5-methylpyrazin-2-yl)methylamino]propanoate
CID 103249596
methyl 2-bromo-3-[(5-ethyl-1,3-oxazol-2-yl)methylamino]propanoate
CID 106373494
1-(4-methylpentan-2-yloxy)-3-(1,2,4-oxadiazol-3-ylmethylamino)propan-2-ol
CID 106399294
methyl 2-bromo-3-[(5-bromothiophen-2-yl)methylamino]propanoate
CID 103241115
methyl 2-bromo-3-[(3-methyl-2-pyridinyl)methylamino]propanoate
CID 103251194
3-(1,2,4-oxadiazol-3-ylmethylamino)butanoic acid
CID 106399040
N-(cyanomethyl)-2-(1,2,4-oxadiazol-3-ylmethylamino)acetamide
CID 106399263
ethyl 2-(1,2,4-oxadiazol-3-ylmethylamino)butanoate
CID 106399325

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate?
The IUPAC name of methyl 2-bromo-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate (CID 106401835) is methyl 2-bromo-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate is COC(=O)C(Br)CNCc1ncon1.
What is the InChIKey of methyl 2-bromo-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate?
The InChIKey is HRCZEIWUXSNTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3O3/c1-13-7(12)5(8)2-9-3-6-10-4-14-11-6/h4-5,9H,2-3H2,1H3.
What are the key properties of methyl 2-bromo-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate?
methyl 2-bromo-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate has a molecular weight of 264.08 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate is sourced from PubChem (CID 106401835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).