diethyl 2-[(2R)-1-oxo-3-phenylpropan-2-yl]propanedioate

C16H20O5 — CID 102390992

IUPACdiethyl 2-[(2R)-1-oxo-3-phenylpropan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C16H20O5/c1-3-20-15(18)14(16(19)21-4-2)13(11-17)10-12-8-6-5-7-9-12/h5-9,11,13-14H,3-4,10H2,1-2H3/t13-/m0/s1
InChIKeyXFVINPTWYLGPDH-ZDUSSCGKSA-N
MW292.33 g/mol
LogP1.79
Rot. Bonds8

About diethyl 2-[(2R)-1-oxo-3-phenylpropan-2-yl]propanedioate

diethyl 2-[(2R)-1-oxo-3-phenylpropan-2-yl]propanedioate (PubChem CID 102390992) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is diethyl 2-[(2R)-1-oxo-3-phenylpropan-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2R)-1-oxo-3-phenylpropan-2-yl]propanedioate
PubChem CID102390992
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namediethyl 2-[(2R)-1-oxo-3-phenylpropan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C16H20O5/c1-3-20-15(18)14(16(19)21-4-2)13(11-17)10-12-8-6-5-7-9-12/h5-9,11,13-14H,3-4,10H2,1-2H3/t13-/m0/s1
InChIKeyXFVINPTWYLGPDH-ZDUSSCGKSA-N
XLogP1.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2R)-1-oxo-3-phenylpropan-2-yl]propanedioate?
The IUPAC name of diethyl 2-[(2R)-1-oxo-3-phenylpropan-2-yl]propanedioate (CID 102390992) is diethyl 2-[(2R)-1-oxo-3-phenylpropan-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(2R)-1-oxo-3-phenylpropan-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[(2R)-1-oxo-3-phenylpropan-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](C=O)Cc1ccccc1.
What is the InChIKey of diethyl 2-[(2R)-1-oxo-3-phenylpropan-2-yl]propanedioate?
The InChIKey is XFVINPTWYLGPDH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20O5/c1-3-20-15(18)14(16(19)21-4-2)13(11-17)10-12-8-6-5-7-9-12/h5-9,11,13-14H,3-4,10H2,1-2H3/t13-/m0/s1.
What are the key properties of diethyl 2-[(2R)-1-oxo-3-phenylpropan-2-yl]propanedioate?
diethyl 2-[(2R)-1-oxo-3-phenylpropan-2-yl]propanedioate has a molecular weight of 292.33 g/mol, XLogP of 1.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2R)-1-oxo-3-phenylpropan-2-yl]propanedioate is sourced from PubChem (CID 102390992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).