ethyl 2-[(3R)-2,5-dioxo-1-[(2,4,6-tribromophenyl)methyl]pyrrolidin-3-yl]buta-2,3-dienoate

C17H14Br3NO4 — CID 139260062

IUPACethyl 2-[(3R)-2,5-dioxo-1-[(2,4,6-tribromophenyl)methyl]pyrrolidin-3-yl]buta-2,3-dienoate
SMILESC=C=C(C(=O)OCC)[C@H]1CC(=O)N(Cc2c(Br)cc(Br)cc2Br)C1=O
InChIInChI=1S/C17H14Br3NO4/c1-3-10(17(24)25-4-2)11-7-15(22)21(16(11)23)8-12-13(19)5-9(18)6-14(12)20/h5-6,11H,1,4,7-8H2,2H3/t11-/m1/s1
InChIKeyNEEBHKCFJMPMOZ-LLVKDONJSA-N
MW536.01 g/mol
LogP4.12
Rot. Bonds5

About ethyl 2-[(3R)-2,5-dioxo-1-[(2,4,6-tribromophenyl)methyl]pyrrolidin-3-yl]buta-2,3-dienoate

ethyl 2-[(3R)-2,5-dioxo-1-[(2,4,6-tribromophenyl)methyl]pyrrolidin-3-yl]buta-2,3-dienoate (PubChem CID 139260062) has the molecular formula C17H14Br3NO4 and a molecular weight of 536.01 g/mol. Its IUPAC name is ethyl 2-[(3R)-2,5-dioxo-1-[(2,4,6-tribromophenyl)methyl]pyrrolidin-3-yl]buta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 2-[(3R)-2,5-dioxo-1-[(2,4,6-tribromophenyl)methyl]pyrrolidin-3-yl]buta-2,3-dienoate
PubChem CID139260062
Molecular FormulaC17H14Br3NO4
Molecular Weight536.01 g/mol
Exact Mass532.85
IUPAC Nameethyl 2-[(3R)-2,5-dioxo-1-[(2,4,6-tribromophenyl)methyl]pyrrolidin-3-yl]buta-2,3-dienoate
SMILESC=C=C(C(=O)OCC)[C@H]1CC(=O)N(Cc2c(Br)cc(Br)cc2Br)C1=O
InChIInChI=1S/C17H14Br3NO4/c1-3-10(17(24)25-4-2)11-7-15(22)21(16(11)23)8-12-13(19)5-9(18)6-14(12)20/h5-6,11H,1,4,7-8H2,2H3/t11-/m1/s1
InChIKeyNEEBHKCFJMPMOZ-LLVKDONJSA-N
XLogP4.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.01
LogP ≤ 54.12
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'}

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Related Compounds

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)-1-[(2,6-dibromophenyl)methyl]-2,5-dioxopyrrolidin-3-yl]buta-2,3-dienoate
CID 139260060

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-2,5-dioxo-1-[(2,4,6-tribromophenyl)methyl]pyrrolidin-3-yl]buta-2,3-dienoate?
The IUPAC name of ethyl 2-[(3R)-2,5-dioxo-1-[(2,4,6-tribromophenyl)methyl]pyrrolidin-3-yl]buta-2,3-dienoate (CID 139260062) is ethyl 2-[(3R)-2,5-dioxo-1-[(2,4,6-tribromophenyl)methyl]pyrrolidin-3-yl]buta-2,3-dienoate.
What is the SMILES notation for ethyl 2-[(3R)-2,5-dioxo-1-[(2,4,6-tribromophenyl)methyl]pyrrolidin-3-yl]buta-2,3-dienoate?
The canonical SMILES for ethyl 2-[(3R)-2,5-dioxo-1-[(2,4,6-tribromophenyl)methyl]pyrrolidin-3-yl]buta-2,3-dienoate is C=C=C(C(=O)OCC)[C@H]1CC(=O)N(Cc2c(Br)cc(Br)cc2Br)C1=O.
What is the InChIKey of ethyl 2-[(3R)-2,5-dioxo-1-[(2,4,6-tribromophenyl)methyl]pyrrolidin-3-yl]buta-2,3-dienoate?
The InChIKey is NEEBHKCFJMPMOZ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H14Br3NO4/c1-3-10(17(24)25-4-2)11-7-15(22)21(16(11)23)8-12-13(19)5-9(18)6-14(12)20/h5-6,11H,1,4,7-8H2,2H3/t11-/m1/s1.
What are the key properties of ethyl 2-[(3R)-2,5-dioxo-1-[(2,4,6-tribromophenyl)methyl]pyrrolidin-3-yl]buta-2,3-dienoate?
ethyl 2-[(3R)-2,5-dioxo-1-[(2,4,6-tribromophenyl)methyl]pyrrolidin-3-yl]buta-2,3-dienoate has a molecular weight of 536.01 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-2,5-dioxo-1-[(2,4,6-tribromophenyl)methyl]pyrrolidin-3-yl]buta-2,3-dienoate is sourced from PubChem (CID 139260062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).