ethyl 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]buta-2,3-dienoate

C16H15NO4 — CID 139260044

IUPACethyl 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]buta-2,3-dienoate
SMILESC=C=C(C(=O)OCC)[C@H]1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C16H15NO4/c1-3-12(16(20)21-4-2)13-10-14(18)17(15(13)19)11-8-6-5-7-9-11/h5-9,13H,1,4,10H2,2H3/t13-/m1/s1
InChIKeyREYJMYHGPNTQAO-CYBMUJFWSA-N
MW285.30 g/mol
LogP1.84
Rot. Bonds4

About ethyl 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]buta-2,3-dienoate

ethyl 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]buta-2,3-dienoate (PubChem CID 139260044) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is ethyl 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]buta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]buta-2,3-dienoate
PubChem CID139260044
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Nameethyl 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]buta-2,3-dienoate
SMILESC=C=C(C(=O)OCC)[C@H]1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C16H15NO4/c1-3-12(16(20)21-4-2)13-10-14(18)17(15(13)19)11-8-6-5-7-9-11/h5-9,13H,1,4,10H2,2H3/t13-/m1/s1
InChIKeyREYJMYHGPNTQAO-CYBMUJFWSA-N
XLogP1.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]buta-2,3-dienoate?
The IUPAC name of ethyl 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]buta-2,3-dienoate (CID 139260044) is ethyl 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]buta-2,3-dienoate.
What is the SMILES notation for ethyl 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]buta-2,3-dienoate?
The canonical SMILES for ethyl 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]buta-2,3-dienoate is C=C=C(C(=O)OCC)[C@H]1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of ethyl 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]buta-2,3-dienoate?
The InChIKey is REYJMYHGPNTQAO-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H15NO4/c1-3-12(16(20)21-4-2)13-10-14(18)17(15(13)19)11-8-6-5-7-9-11/h5-9,13H,1,4,10H2,2H3/t13-/m1/s1.
What are the key properties of ethyl 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]buta-2,3-dienoate?
ethyl 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]buta-2,3-dienoate has a molecular weight of 285.30 g/mol, XLogP of 1.84, 4 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-phenylpyrrolidin-3-yl]buta-2,3-dienoate is sourced from PubChem (CID 139260044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).