ethyl 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-3-oxo-3-phenylpropanoate

C17H19NO5 — CID 74389398

IUPACethyl 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)C1CC(=O)N(CC)C1=O
InChIInChI=1S/C17H19NO5/c1-3-18-13(19)10-12(16(18)21)14(17(22)23-4-2)15(20)11-8-6-5-7-9-11/h5-9,12,14H,3-4,10H2,1-2H3
InChIKeyUJWVAKJABZEOQB-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.44
Rot. Bonds6

About ethyl 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-3-oxo-3-phenylpropanoate

ethyl 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-3-oxo-3-phenylpropanoate (PubChem CID 74389398) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is ethyl 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-3-oxo-3-phenylpropanoate
PubChem CID74389398
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Nameethyl 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)C1CC(=O)N(CC)C1=O
InChIInChI=1S/C17H19NO5/c1-3-18-13(19)10-12(16(18)21)14(17(22)23-4-2)15(20)11-8-6-5-7-9-11/h5-9,12,14H,3-4,10H2,1-2H3
InChIKeyUJWVAKJABZEOQB-UHFFFAOYSA-N
XLogP1.44
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 101465101
Ethyl 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-2-fluoro-3-oxo-3-phenylpropanoate
CID 122393542
methyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 134833456
ethyl (2S)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate
CID 139260124
ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 139260125
ethyl (2S)-2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 139260126
ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 139260127
ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate
CID 139260128
ethyl (2S)-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 139260129
ethyl (2S)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 139260136
ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 139260137
ethyl (2S)-2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 139260138

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-3-oxo-3-phenylpropanoate (CID 74389398) is ethyl 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-3-oxo-3-phenylpropanoate is CCOC(=O)C(C(=O)c1ccccc1)C1CC(=O)N(CC)C1=O.
What is the InChIKey of ethyl 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-3-oxo-3-phenylpropanoate?
The InChIKey is UJWVAKJABZEOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-3-18-13(19)10-12(16(18)21)14(17(22)23-4-2)15(20)11-8-6-5-7-9-11/h5-9,12,14H,3-4,10H2,1-2H3.
What are the key properties of ethyl 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-3-oxo-3-phenylpropanoate?
ethyl 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-3-oxo-3-phenylpropanoate has a molecular weight of 317.34 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 74389398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).