methyl 2-bromo-3-(but-3-en-2-ylamino)propanoate

C8H14BrNO2 — CID 103264917

IUPACmethyl 2-bromo-3-(but-3-en-2-ylamino)propanoate
SMILESC=CC(C)NCC(Br)C(=O)OC
InChIInChI=1S/C8H14BrNO2/c1-4-6(2)10-5-7(9)8(11)12-3/h4,6-7,10H,1,5H2,2-3H3
InChIKeyMKDPFKVLBWBMRG-UHFFFAOYSA-N
MW236.11 g/mol
LogP1.09
Rot. Bonds5

About methyl 2-bromo-3-(but-3-en-2-ylamino)propanoate

methyl 2-bromo-3-(but-3-en-2-ylamino)propanoate (PubChem CID 103264917) has the molecular formula C8H14BrNO2 and a molecular weight of 236.11 g/mol. Its IUPAC name is methyl 2-bromo-3-(but-3-en-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(but-3-en-2-ylamino)propanoate
PubChem CID103264917
Molecular FormulaC8H14BrNO2
Molecular Weight236.11 g/mol
Exact Mass235.02
IUPAC Namemethyl 2-bromo-3-(but-3-en-2-ylamino)propanoate
SMILESC=CC(C)NCC(Br)C(=O)OC
InChIInChI=1S/C8H14BrNO2/c1-4-6(2)10-5-7(9)8(11)12-3/h4,6-7,10H,1,5H2,2-3H3
InChIKeyMKDPFKVLBWBMRG-UHFFFAOYSA-N
XLogP1.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.11
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-(4-hydroxybutan-2-ylamino)propanoate
CID 103262216
methyl 2-bromo-3-[(1-methoxy-3-methylbutan-2-yl)amino]propanoate
CID 103254031
methyl 2-bromo-3-(6-methylheptan-2-ylamino)propanoate
CID 103247206
methyl 2-bromo-3-(1-methylsulfinylpropan-2-ylamino)propanoate
CID 103264088
ethyl 4-(but-3-en-2-ylamino)-3-hydroxybutanoate
CID 103264908
methyl 2-bromo-3-(4-methylsulfanylbutan-2-ylamino)propanoate
CID 103265842
N-but-3-en-2-yl-2-methylpropan-1-amine
CID 115876759
methyl 2-bromo-3-(3-methylbutanoylamino)propanoate
CID 103492559
methyl 3-(3-aminopropylamino)-2-bromopropanoate
CID 103248096
methyl 2-bromo-4-oxobutanoate
CID 141401171
methyl 2-bromo-3-(1-thiophen-2-ylethylamino)propanoate
CID 103238683
methyl 2-bromo-3-(2-methylsulfinylpropylamino)propanoate
CID 103265708

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(but-3-en-2-ylamino)propanoate?
The IUPAC name of methyl 2-bromo-3-(but-3-en-2-ylamino)propanoate (CID 103264917) is methyl 2-bromo-3-(but-3-en-2-ylamino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(but-3-en-2-ylamino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(but-3-en-2-ylamino)propanoate is C=CC(C)NCC(Br)C(=O)OC.
What is the InChIKey of methyl 2-bromo-3-(but-3-en-2-ylamino)propanoate?
The InChIKey is MKDPFKVLBWBMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO2/c1-4-6(2)10-5-7(9)8(11)12-3/h4,6-7,10H,1,5H2,2-3H3.
What are the key properties of methyl 2-bromo-3-(but-3-en-2-ylamino)propanoate?
methyl 2-bromo-3-(but-3-en-2-ylamino)propanoate has a molecular weight of 236.11 g/mol, XLogP of 1.09, 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-(but-3-en-2-ylamino)propanoate is sourced from PubChem (CID 103264917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).