[2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C13H16BrNO4 — CID 2517847

IUPAC[2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCCCCNC(=O)COC(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C13H16BrNO4/c1-2-3-8-15-12(16)9-18-13(17)7-5-10-4-6-11(14)19-10/h4-7H,2-3,8-9H2,1H3,(H,15,16)/b7-5+
InChIKeyWPXDFZCHDZHFIB-FNORWQNLSA-N
MW330.18 g/mol
LogP2.51
Rot. Bonds7

About [2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 2517847) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID2517847
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name[2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCCCCNC(=O)COC(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C13H16BrNO4/c1-2-3-8-15-12(16)9-18-13(17)7-5-10-4-6-11(14)19-10/h4-7H,2-3,8-9H2,1H3,(H,15,16)/b7-5+
InChIKeyWPXDFZCHDZHFIB-FNORWQNLSA-N
XLogP2.51
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-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

[2-(butylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2429932
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 9019134
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4313377
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868849
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4265661
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868723
methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2385422
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868659
methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 66591461
[2-(benzhydrylamino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3620266
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2348270
methyl 2-[[2-[(Z)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2385445

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 2517847) is [2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is CCCCNC(=O)COC(=O)/C=C/c1ccc(Br)o1.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is WPXDFZCHDZHFIB-FNORWQNLSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-2-3-8-15-12(16)9-18-13(17)7-5-10-4-6-11(14)19-10/h4-7H,2-3,8-9H2,1H3,(H,15,16)/b7-5+.
What are the key properties of [2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 330.18 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 2517847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).