methyl 2-bromo-3-[(3-chloro-2-methylprop-2-enyl)amino]propanoate

C8H13BrClNO2 — CID 106440102

IUPACmethyl 2-bromo-3-[(3-chloro-2-methylprop-2-enyl)amino]propanoate
SMILESCOC(=O)C(Br)CNCC(C)=CCl
InChIInChI=1S/C8H13BrClNO2/c1-6(3-10)4-11-5-7(9)8(12)13-2/h3,7,11H,4-5H2,1-2H3
InChIKeyVKXOQZIKPKILTE-UHFFFAOYSA-N
MW270.55 g/mol
LogP1.66
Rot. Bonds5

About methyl 2-bromo-3-[(3-chloro-2-methylprop-2-enyl)amino]propanoate

methyl 2-bromo-3-[(3-chloro-2-methylprop-2-enyl)amino]propanoate (PubChem CID 106440102) has the molecular formula C8H13BrClNO2 and a molecular weight of 270.55 g/mol. Its IUPAC name is methyl 2-bromo-3-[(3-chloro-2-methylprop-2-enyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(3-chloro-2-methylprop-2-enyl)amino]propanoate
PubChem CID106440102
Molecular FormulaC8H13BrClNO2
Molecular Weight270.55 g/mol
Exact Mass268.98
IUPAC Namemethyl 2-bromo-3-[(3-chloro-2-methylprop-2-enyl)amino]propanoate
SMILESCOC(=O)C(Br)CNCC(C)=CCl
InChIInChI=1S/C8H13BrClNO2/c1-6(3-10)4-11-5-7(9)8(12)13-2/h3,7,11H,4-5H2,1-2H3
InChIKeyVKXOQZIKPKILTE-UHFFFAOYSA-N
XLogP1.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.55
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]propanoate
CID 103239136
methyl 3-(3-aminopropylamino)-2-bromopropanoate
CID 103248096
methyl 2-bromo-4-oxobutanoate
CID 141401171
methyl 2-[(3-chloro-2-methylprop-2-enyl)amino]-4-methylpentanoate
CID 106437639
3-[(3-chloro-2-methylprop-2-enyl)amino]propanamide
CID 106437480
methyl 2-bromo-3-(octylamino)propanoate
CID 103261436
methyl 2-bromo-3-(2-methylsulfinylpropylamino)propanoate
CID 103265708
methyl 2-bromo-3-[(4-methylcyclohexyl)methylamino]propanoate
CID 103250438
1-[(3-chloro-2-methylprop-2-enyl)amino]-3-ethylpentan-2-ol
CID 106438348
methyl 2-bromo-3-(2-propan-2-ylsulfonylethylamino)propanoate
CID 106731485
methyl (E)-2,4-dichloro-3-methylbut-3-enoate
CID 131405590
methyl 2-bromo-3-(but-3-en-2-ylamino)propanoate
CID 103264917

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(3-chloro-2-methylprop-2-enyl)amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(3-chloro-2-methylprop-2-enyl)amino]propanoate (CID 106440102) is methyl 2-bromo-3-[(3-chloro-2-methylprop-2-enyl)amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(3-chloro-2-methylprop-2-enyl)amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(3-chloro-2-methylprop-2-enyl)amino]propanoate is COC(=O)C(Br)CNCC(C)=CCl.
What is the InChIKey of methyl 2-bromo-3-[(3-chloro-2-methylprop-2-enyl)amino]propanoate?
The InChIKey is VKXOQZIKPKILTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrClNO2/c1-6(3-10)4-11-5-7(9)8(12)13-2/h3,7,11H,4-5H2,1-2H3.
What are the key properties of methyl 2-bromo-3-[(3-chloro-2-methylprop-2-enyl)amino]propanoate?
methyl 2-bromo-3-[(3-chloro-2-methylprop-2-enyl)amino]propanoate has a molecular weight of 270.55 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(3-chloro-2-methylprop-2-enyl)amino]propanoate is sourced from PubChem (CID 106440102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).