diethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate

C16H19NO4 — CID 129363153

IUPACdiethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](CC#N)c1ccccc1
InChIInChI=1S/C16H19NO4/c1-3-20-15(18)14(16(19)21-4-2)13(10-11-17)12-8-6-5-7-9-12/h5-9,13-14H,3-4,10H2,1-2H3/t13-/m0/s1
InChIKeyKWZFWUMOBRTVQS-ZDUSSCGKSA-N
MW289.33 g/mol
LogP2.43
Rot. Bonds7

About diethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate

diethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate (PubChem CID 129363153) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is diethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate
PubChem CID129363153
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namediethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](CC#N)c1ccccc1
InChIInChI=1S/C16H19NO4/c1-3-20-15(18)14(16(19)21-4-2)13(10-11-17)12-8-6-5-7-9-12/h5-9,13-14H,3-4,10H2,1-2H3/t13-/m0/s1
InChIKeyKWZFWUMOBRTVQS-ZDUSSCGKSA-N
XLogP2.43
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(1,2-diphenylethyl)propanedioate
CID 14047005
diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
ethyl 2-cyano-3-phenylpentanoate
CID 519797
1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate
CID 102323443
ethyl (2S)-4-cyano-2-phenylbutanoate
CID 95479648
diethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate
CID 132540270
4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
CID 102417452
ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
CID 11088527
diethyl 2-[(E,1S)-5-hydroxy-3-methyl-1-phenylpent-3-enyl]propanedioate
CID 132540269
ethyl 2-hydroxy-3-phenylpentanoate
CID 66289618
ethyl 2-benzhydryloxy-2-cyanoacetate
CID 24975162
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate?
The IUPAC name of diethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate (CID 129363153) is diethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate?
The canonical SMILES for diethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H](CC#N)c1ccccc1.
What is the InChIKey of diethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate?
The InChIKey is KWZFWUMOBRTVQS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19NO4/c1-3-20-15(18)14(16(19)21-4-2)13(10-11-17)12-8-6-5-7-9-12/h5-9,13-14H,3-4,10H2,1-2H3/t13-/m0/s1.
What are the key properties of diethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate?
diethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate has a molecular weight of 289.33 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate is sourced from PubChem (CID 129363153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).