ethyl (2S)-2-cyano-3-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxopropanoate

C16H14N2O5 — CID 872848

IUPACethyl (2S)-2-cyano-3-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxopropanoate
SMILESCCOC(=O)[C@@H](C#N)C(=O)c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C16H14N2O5/c1-2-23-16(22)12(9-17)15(21)10-3-5-11(6-4-10)18-13(19)7-8-14(18)20/h3-6,12H,2,7-8H2,1H3/t12-/m0/s1
InChIKeyYCLDSVBXGFIRAO-LBPRGKRZSA-N
MW314.30 g/mol
LogP1.23
Rot. Bonds5

About ethyl (2S)-2-cyano-3-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxopropanoate

ethyl (2S)-2-cyano-3-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxopropanoate (PubChem CID 872848) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-3-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-3-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxopropanoate
PubChem CID872848
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Nameethyl (2S)-2-cyano-3-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxopropanoate
SMILESCCOC(=O)[C@@H](C#N)C(=O)c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C16H14N2O5/c1-2-23-16(22)12(9-17)15(21)10-3-5-11(6-4-10)18-13(19)7-8-14(18)20/h3-6,12H,2,7-8H2,1H3/t12-/m0/s1
InChIKeyYCLDSVBXGFIRAO-LBPRGKRZSA-N
XLogP1.23
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-cyano-3-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxopropanoate 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-cyano-3-(4-fluorophenyl)-3-oxopropanoate
CID 45156696
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
2-methylpropyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 50888168
[(2S)-1-amino-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204222
(2-ethoxyphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204414
ethyl 4-(3,5-dioxothiomorpholin-4-yl)benzoate
CID 2732377
ethyl 4-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]piperidine-1-carboxylate
CID 31542255
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204262
1-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]pyrrolidine-2,5-dione
CID 917152
ethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate
CID 99079667
(4-methylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 815039
ethyl 2-cyano-3-(1,5-diphenyl-1,2,4-triazol-3-yl)-3-oxopropanoate
CID 12830569

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-3-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxopropanoate?
The IUPAC name of ethyl (2S)-2-cyano-3-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxopropanoate (CID 872848) is ethyl (2S)-2-cyano-3-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl (2S)-2-cyano-3-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxopropanoate?
The canonical SMILES for ethyl (2S)-2-cyano-3-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxopropanoate is CCOC(=O)[C@@H](C#N)C(=O)c1ccc(N2C(=O)CCC2=O)cc1.
What is the InChIKey of ethyl (2S)-2-cyano-3-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxopropanoate?
The InChIKey is YCLDSVBXGFIRAO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-2-23-16(22)12(9-17)15(21)10-3-5-11(6-4-10)18-13(19)7-8-14(18)20/h3-6,12H,2,7-8H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-cyano-3-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxopropanoate?
ethyl (2S)-2-cyano-3-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxopropanoate has a molecular weight of 314.30 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-3-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxopropanoate is sourced from PubChem (CID 872848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).