methyl 2-bromo-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoate

C9H11BrN2O4 — CID 103492671

IUPACmethyl 2-bromo-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)c1cc(C)on1
InChIInChI=1S/C9H11BrN2O4/c1-5-3-7(12-16-5)8(13)11-4-6(10)9(14)15-2/h3,6H,4H2,1-2H3,(H,11,13)
InChIKeyKZBWNXDBWNHUOV-UHFFFAOYSA-N
MW291.10 g/mol
LogP0.65
Rot. Bonds4

About methyl 2-bromo-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoate

methyl 2-bromo-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoate (PubChem CID 103492671) has the molecular formula C9H11BrN2O4 and a molecular weight of 291.10 g/mol. Its IUPAC name is methyl 2-bromo-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoate
PubChem CID103492671
Molecular FormulaC9H11BrN2O4
Molecular Weight291.10 g/mol
Exact Mass289.99
IUPAC Namemethyl 2-bromo-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)c1cc(C)on1
InChIInChI=1S/C9H11BrN2O4/c1-5-3-7(12-16-5)8(13)11-4-6(10)9(14)15-2/h3,6H,4H2,1-2H3,(H,11,13)
InChIKeyKZBWNXDBWNHUOV-UHFFFAOYSA-N
XLogP0.65
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.10
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-hydroxypropyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 83030687
5-methyl-N-[(2S)-2-methyl-3-(methylamino)propyl]-1,2-oxazole-3-carboxamide
CID 97325190
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-5-methyl-1,2-oxazole-3-carboxamide;hydrochloride
CID 119526650
N-(2-amino-2-oxoethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 60668189
N-(2-chloro-2-phenylethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 113271445
N-[(2R)-2-(ethylamino)propyl]-5-methyl-1,2-oxazole-3-carboxamide;hydrochloride
CID 120654528
N-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 6930395
ethyl 2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoate
CID 14676597
N-[2-(2-hydroxyethyl)pentyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 111662305
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 99780009
5-methyl-N-(3-methyl-2-oxobutyl)-1,2-oxazole-3-carboxamide
CID 59224444
methyl 2-bromo-3-[(5-fluoropyridine-2-carbonyl)amino]propanoate
CID 103492499

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoate (CID 103492671) is methyl 2-bromo-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoate is COC(=O)C(Br)CNC(=O)c1cc(C)on1.
What is the InChIKey of methyl 2-bromo-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoate?
The InChIKey is KZBWNXDBWNHUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O4/c1-5-3-7(12-16-5)8(13)11-4-6(10)9(14)15-2/h3,6H,4H2,1-2H3,(H,11,13).
What are the key properties of methyl 2-bromo-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoate?
methyl 2-bromo-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoate has a molecular weight of 291.10 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoate is sourced from PubChem (CID 103492671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).