methyl 2-bromo-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate

C9H14BrN3O3 — CID 106419608

IUPACmethyl 2-bromo-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate
SMILESCOC(=O)C(Br)CNCCc1noc(C)n1
InChIInChI=1S/C9H14BrN3O3/c1-6-12-8(13-16-6)3-4-11-5-7(10)9(14)15-2/h7,11H,3-5H2,1-2H3
InChIKeyKTLLVDYXVVYITK-UHFFFAOYSA-N
MW292.13 g/mol
LogP0.45
Rot. Bonds6

About methyl 2-bromo-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate

methyl 2-bromo-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate (PubChem CID 106419608) has the molecular formula C9H14BrN3O3 and a molecular weight of 292.13 g/mol. Its IUPAC name is methyl 2-bromo-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate
PubChem CID106419608
Molecular FormulaC9H14BrN3O3
Molecular Weight292.13 g/mol
Exact Mass291.02
IUPAC Namemethyl 2-bromo-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate
SMILESCOC(=O)C(Br)CNCCc1noc(C)n1
InChIInChI=1S/C9H14BrN3O3/c1-6-12-8(13-16-6)3-4-11-5-7(10)9(14)15-2/h7,11H,3-5H2,1-2H3
InChIKeyKTLLVDYXVVYITK-UHFFFAOYSA-N
XLogP0.45
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.13
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate
CID 103714527
2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]acetic acid
CID 106415961
methyl 3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]butanoate
CID 103952281
2-amino-2-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]butanamide
CID 106416217
methyl 2-bromo-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate
CID 106401835
3-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]but-3-en-1-amine
CID 106416031
methyl 2-bromo-3-[2-(2-methoxyphenyl)ethylamino]propanoate
CID 106261817
2-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]butanoic acid
CID 106416017
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103943037
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]ethyl carbamate
CID 107911873
3-fluoro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]propan-1-amine
CID 103790275
2-amino-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]pent-4-enamide
CID 106416066

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate?
The IUPAC name of methyl 2-bromo-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate (CID 106419608) is methyl 2-bromo-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate is COC(=O)C(Br)CNCCc1noc(C)n1.
What is the InChIKey of methyl 2-bromo-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate?
The InChIKey is KTLLVDYXVVYITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O3/c1-6-12-8(13-16-6)3-4-11-5-7(10)9(14)15-2/h7,11H,3-5H2,1-2H3.
What are the key properties of methyl 2-bromo-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate?
methyl 2-bromo-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate has a molecular weight of 292.13 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate is sourced from PubChem (CID 106419608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).