methyl 3-[(2-bromoacetyl)-methylamino]propanoate

C7H12BrNO3 — CID 63679346

IUPACmethyl 3-[(2-bromoacetyl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)CBr
InChIInChI=1S/C7H12BrNO3/c1-9(6(10)5-8)4-3-7(11)12-2/h3-5H2,1-2H3
InChIKeySITFHGVIXPIPDU-UHFFFAOYSA-N
MW238.08 g/mol
LogP0.40
Rot. Bonds4

About methyl 3-[(2-bromoacetyl)-methylamino]propanoate

methyl 3-[(2-bromoacetyl)-methylamino]propanoate (PubChem CID 63679346) has the molecular formula C7H12BrNO3 and a molecular weight of 238.08 g/mol. Its IUPAC name is methyl 3-[(2-bromoacetyl)-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-bromoacetyl)-methylamino]propanoate
PubChem CID63679346
Molecular FormulaC7H12BrNO3
Molecular Weight238.08 g/mol
Exact Mass237.00
IUPAC Namemethyl 3-[(2-bromoacetyl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)CBr
InChIInChI=1S/C7H12BrNO3/c1-9(6(10)5-8)4-3-7(11)12-2/h3-5H2,1-2H3
InChIKeySITFHGVIXPIPDU-UHFFFAOYSA-N
XLogP0.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[methyl(3-methylbutanoyl)amino]propanoate
CID 61028943
methyl 3-[3-ethoxypropanoyl(methyl)amino]propanoate
CID 62590846
methyl 3-[decanoyl(methyl)amino]propanoate
CID 54979768
methyl 3-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 59280841
methyl 3-[(2-methoxy-2-oxoethyl)-methylamino]propanoate
CID 60658617
3-[bis(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 172719871
methyl 3-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl-methylamino]propanoate
CID 54980303
methyl 3-[methyl-(2-pyridin-4-ylacetyl)amino]propanoate
CID 54997473
methyl 3-[dimethylamino(methyl)amino]propanoate;hydrobromide
CID 175531341
methyl 4-[methyl-[2-(methylamino)acetyl]amino]butanoate
CID 60947887
methyl 3-[dimethylsulfamoyl(methyl)amino]propanoate
CID 61072575
methyl 2-bromoacetate
CID 10487067

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromoacetyl)-methylamino]propanoate?
The IUPAC name of methyl 3-[(2-bromoacetyl)-methylamino]propanoate (CID 63679346) is methyl 3-[(2-bromoacetyl)-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(2-bromoacetyl)-methylamino]propanoate?
The canonical SMILES for methyl 3-[(2-bromoacetyl)-methylamino]propanoate is COC(=O)CCN(C)C(=O)CBr.
What is the InChIKey of methyl 3-[(2-bromoacetyl)-methylamino]propanoate?
The InChIKey is SITFHGVIXPIPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO3/c1-9(6(10)5-8)4-3-7(11)12-2/h3-5H2,1-2H3.
What are the key properties of methyl 3-[(2-bromoacetyl)-methylamino]propanoate?
methyl 3-[(2-bromoacetyl)-methylamino]propanoate has a molecular weight of 238.08 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromoacetyl)-methylamino]propanoate is sourced from PubChem (CID 63679346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).