methyl 2-acetamido-4-bromopent-3-enoate

C8H12BrNO3 — CID 77133062

IUPACmethyl 2-acetamido-4-bromopent-3-enoate
SMILESCOC(=O)C(C=C(C)Br)NC(C)=O
InChIInChI=1S/C8H12BrNO3/c1-5(9)4-7(8(12)13-3)10-6(2)11/h4,7H,1-3H3,(H,10,11)
InChIKeyHBKOYLKIHXUMFJ-UHFFFAOYSA-N
MW250.09 g/mol
LogP0.96
Rot. Bonds3

About methyl 2-acetamido-4-bromopent-3-enoate

methyl 2-acetamido-4-bromopent-3-enoate (PubChem CID 77133062) has the molecular formula C8H12BrNO3 and a molecular weight of 250.09 g/mol. Its IUPAC name is methyl 2-acetamido-4-bromopent-3-enoate.

Molecular Properties

Compound Namemethyl 2-acetamido-4-bromopent-3-enoate
PubChem CID77133062
Molecular FormulaC8H12BrNO3
Molecular Weight250.09 g/mol
Exact Mass249.00
IUPAC Namemethyl 2-acetamido-4-bromopent-3-enoate
SMILESCOC(=O)C(C=C(C)Br)NC(C)=O
InChIInChI=1S/C8H12BrNO3/c1-5(9)4-7(8(12)13-3)10-6(2)11/h4,7H,1-3H3,(H,10,11)
InChIKeyHBKOYLKIHXUMFJ-UHFFFAOYSA-N
XLogP0.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.09
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-acetamido-4-bromopent-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-2-acetamidopropanoate
CID 6951031
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
methyl (E)-2-acetamido-5-hydroxydodec-3-enoate
CID 58572061
methyl 2-acetamido-3-oxopent-4-enoate
CID 57103359
methyl (2R,3R)-2-acetamido-3-hydroxybutanoate
CID 92981459
methyl (2S)-2-acetamidobutanoate
CID 11084154
methyl (2R)-2-[[(2R)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoate
CID 36688580
methyl (Z)-2,3-dimethylpent-3-enoate
CID 134940363
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
methyl (2S,3S)-2-acetamido-3-hydroxy-4-methylpentanoate
CID 11367693
methyl 2-acetamido-2-cyclopropylacetate
CID 121215489

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-4-bromopent-3-enoate?
The IUPAC name of methyl 2-acetamido-4-bromopent-3-enoate (CID 77133062) is methyl 2-acetamido-4-bromopent-3-enoate.
What is the SMILES notation for methyl 2-acetamido-4-bromopent-3-enoate?
The canonical SMILES for methyl 2-acetamido-4-bromopent-3-enoate is COC(=O)C(C=C(C)Br)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-4-bromopent-3-enoate?
The InChIKey is HBKOYLKIHXUMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO3/c1-5(9)4-7(8(12)13-3)10-6(2)11/h4,7H,1-3H3,(H,10,11).
What are the key properties of methyl 2-acetamido-4-bromopent-3-enoate?
methyl 2-acetamido-4-bromopent-3-enoate has a molecular weight of 250.09 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-4-bromopent-3-enoate is sourced from PubChem (CID 77133062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).