methyl 2-bromo-3-(1-thiophen-2-ylethylamino)propanoate

C10H14BrNO2S — CID 103238683

IUPACmethyl 2-bromo-3-(1-thiophen-2-ylethylamino)propanoate
SMILESCOC(=O)C(Br)CNC(C)c1cccs1
InChIInChI=1S/C10H14BrNO2S/c1-7(9-4-3-5-15-9)12-6-8(11)10(13)14-2/h3-5,7-8,12H,6H2,1-2H3
InChIKeyRONAXQDAXUXDOC-UHFFFAOYSA-N
MW292.20 g/mol
LogP2.34
Rot. Bonds5

About methyl 2-bromo-3-(1-thiophen-2-ylethylamino)propanoate

methyl 2-bromo-3-(1-thiophen-2-ylethylamino)propanoate (PubChem CID 103238683) has the molecular formula C10H14BrNO2S and a molecular weight of 292.20 g/mol. Its IUPAC name is methyl 2-bromo-3-(1-thiophen-2-ylethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(1-thiophen-2-ylethylamino)propanoate
PubChem CID103238683
Molecular FormulaC10H14BrNO2S
Molecular Weight292.20 g/mol
Exact Mass290.99
IUPAC Namemethyl 2-bromo-3-(1-thiophen-2-ylethylamino)propanoate
SMILESCOC(=O)C(Br)CNC(C)c1cccs1
InChIInChI=1S/C10H14BrNO2S/c1-7(9-4-3-5-15-9)12-6-8(11)10(13)14-2/h3-5,7-8,12H,6H2,1-2H3
InChIKeyRONAXQDAXUXDOC-UHFFFAOYSA-N
XLogP2.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate
CID 103244670
2-amino-3-(1-thiophen-2-ylethylamino)propanoic acid
CID 64583236
methyl 4-(1-thiophen-2-ylethylamino)butanoate
CID 43534511
(2R)-1-[[(1R)-1-thiophen-2-ylethyl]amino]propan-2-ol
CID 93082161
methyl 2-thiophen-2-ylpropanoate
CID 12819459
methyl 2-bromo-3-[(2-thiophen-2-ylacetyl)amino]propanoate
CID 103492522
methyl 2-chloro-2-thiophen-2-ylacetate
CID 60704267
methyl 2-bromo-3-[1-(3-fluorophenyl)ethylamino]propanoate
CID 103245889
3-(1-thiophen-2-ylethylamino)propane-1,2-diol
CID 60908559
2-hydroxy-2-methyl-3-(1-thiophen-2-ylethylamino)propanoic acid
CID 104643956
methyl 2-methyl-3-thiophen-2-ylbutanoate
CID 177194529
N-(2-methylpropyl)-2-(1-thiophen-2-ylethylamino)acetamide
CID 43398125

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(1-thiophen-2-ylethylamino)propanoate?
The IUPAC name of methyl 2-bromo-3-(1-thiophen-2-ylethylamino)propanoate (CID 103238683) is methyl 2-bromo-3-(1-thiophen-2-ylethylamino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(1-thiophen-2-ylethylamino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(1-thiophen-2-ylethylamino)propanoate is COC(=O)C(Br)CNC(C)c1cccs1.
What is the InChIKey of methyl 2-bromo-3-(1-thiophen-2-ylethylamino)propanoate?
The InChIKey is RONAXQDAXUXDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO2S/c1-7(9-4-3-5-15-9)12-6-8(11)10(13)14-2/h3-5,7-8,12H,6H2,1-2H3.
What are the key properties of methyl 2-bromo-3-(1-thiophen-2-ylethylamino)propanoate?
methyl 2-bromo-3-(1-thiophen-2-ylethylamino)propanoate has a molecular weight of 292.20 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(1-thiophen-2-ylethylamino)propanoate is sourced from PubChem (CID 103238683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).