diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate

C17H22O5 — CID 11771185

IUPACdiethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](CC(C)=O)c1ccccc1
InChIInChI=1S/C17H22O5/c1-4-21-16(19)15(17(20)22-5-2)14(11-12(3)18)13-9-7-6-8-10-13/h6-10,14-15H,4-5,11H2,1-3H3/t14-/m1/s1
InChIKeyJGHPGLZZAXUIJE-CQSZACIVSA-N
MW306.36 g/mol
LogP2.49
Rot. Bonds8

About diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate

diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate (PubChem CID 11771185) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
PubChem CID11771185
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namediethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](CC(C)=O)c1ccccc1
InChIInChI=1S/C17H22O5/c1-4-21-16(19)15(17(20)22-5-2)14(11-12(3)18)13-9-7-6-8-10-13/h6-10,14-15H,4-5,11H2,1-3H3/t14-/m1/s1
InChIKeyJGHPGLZZAXUIJE-CQSZACIVSA-N
XLogP2.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.49
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

1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate
CID 102323443
ethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate
CID 166438307
diethyl 2-[(E,1S)-5-hydroxy-3-methyl-1-phenylpent-3-enyl]propanedioate
CID 132540269
diethyl 2-(1,2-diphenylethyl)propanedioate
CID 14047005
dibenzyl 2-[(1R)-1-(4-methylphenyl)-3-oxobutyl]propanedioate
CID 102029136
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
diethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate
CID 129363153
diethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate
CID 12966059
diethyl 2-[(3E)-3-[(E)-[5-ethoxy-4-ethoxycarbonyl-3-(4-methoxyphenyl)-5-oxo-1-phenylpentylidene]hydrazinylidene]-1-(4-methoxyphenyl)-3-phenylpropyl]propanedioate
CID 11686458
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-benzoyl-4-oxopentanoate
CID 14689358

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate?
The IUPAC name of diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate (CID 11771185) is diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate?
The canonical SMILES for diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](CC(C)=O)c1ccccc1.
What is the InChIKey of diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate?
The InChIKey is JGHPGLZZAXUIJE-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22O5/c1-4-21-16(19)15(17(20)22-5-2)14(11-12(3)18)13-9-7-6-8-10-13/h6-10,14-15H,4-5,11H2,1-3H3/t14-/m1/s1.
What are the key properties of diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate?
diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate has a molecular weight of 306.36 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate is sourced from PubChem (CID 11771185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).