ethyl 2-[(3R)-1-[(2,6-dibromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate

C17H15Br2NO4 — CID 139260060

IUPACethyl 2-[(3R)-1-[(2,6-dibromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
SMILESC=C=C(C(=O)OCC)[C@H]1CC(=O)N(Cc2c(Br)cccc2Br)C1=O
InChIInChI=1S/C17H15Br2NO4/c1-3-10(17(23)24-4-2)11-8-15(21)20(16(11)22)9-12-13(18)6-5-7-14(12)19/h5-7,11H,1,4,8-9H2,2H3/t11-/m1/s1
InChIKeyQTTMRBLITUCCCO-LLVKDONJSA-N
MW457.12 g/mol
LogP3.36
Rot. Bonds5

About ethyl 2-[(3R)-1-[(2,6-dibromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate

ethyl 2-[(3R)-1-[(2,6-dibromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate (PubChem CID 139260060) has the molecular formula C17H15Br2NO4 and a molecular weight of 457.12 g/mol. Its IUPAC name is ethyl 2-[(3R)-1-[(2,6-dibromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 2-[(3R)-1-[(2,6-dibromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
PubChem CID139260060
Molecular FormulaC17H15Br2NO4
Molecular Weight457.12 g/mol
Exact Mass454.94
IUPAC Nameethyl 2-[(3R)-1-[(2,6-dibromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
SMILESC=C=C(C(=O)OCC)[C@H]1CC(=O)N(Cc2c(Br)cccc2Br)C1=O
InChIInChI=1S/C17H15Br2NO4/c1-3-10(17(23)24-4-2)11-8-15(21)20(16(11)22)9-12-13(18)6-5-7-14(12)19/h5-7,11H,1,4,8-9H2,2H3/t11-/m1/s1
InChIKeyQTTMRBLITUCCCO-LLVKDONJSA-N
XLogP3.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.12
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3R)-1-[(2,6-dibromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate 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

ethyl 2-[(3R)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
CID 139260057
(3S)-1-benzyl-3-(5-oxo-3-prop-2-enyl-2H-furan-4-yl)pyrrolidine-2,5-dione
CID 139260063
ethyl 2-[(3S)-1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
CID 54756621
ethyl (3aS,6aS)-2-[(4-bromophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 139259916
ethyl (3aS,6aS)-1,3-dioxo-2-[(2,4,6-tribromophenyl)methyl]-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 139259925
propan-2-yl (3aS,6aS)-2-[(4-bromophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 139259929
ethyl 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
CID 139260043
ethyl 2-[(3R)-1-[bis(4-bromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
CID 139260049
ethyl 2-[(3R)-1-[(4-bromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
CID 139260056
ethyl 2-[(3R)-2,5-dioxo-1-[(2,4,6-tribromophenyl)methyl]pyrrolidin-3-yl]buta-2,3-dienoate
CID 139260062

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-1-[(2,6-dibromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate?
The IUPAC name of ethyl 2-[(3R)-1-[(2,6-dibromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate (CID 139260060) is ethyl 2-[(3R)-1-[(2,6-dibromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate.
What is the SMILES notation for ethyl 2-[(3R)-1-[(2,6-dibromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate?
The canonical SMILES for ethyl 2-[(3R)-1-[(2,6-dibromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate is C=C=C(C(=O)OCC)[C@H]1CC(=O)N(Cc2c(Br)cccc2Br)C1=O.
What is the InChIKey of ethyl 2-[(3R)-1-[(2,6-dibromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate?
The InChIKey is QTTMRBLITUCCCO-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15Br2NO4/c1-3-10(17(23)24-4-2)11-8-15(21)20(16(11)22)9-12-13(18)6-5-7-14(12)19/h5-7,11H,1,4,8-9H2,2H3/t11-/m1/s1.
What are the key properties of ethyl 2-[(3R)-1-[(2,6-dibromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate?
ethyl 2-[(3R)-1-[(2,6-dibromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate has a molecular weight of 457.12 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-1-[(2,6-dibromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate is sourced from PubChem (CID 139260060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).