diethyl (3R)-2-oxo-3-phenylbutanedioate

C14H16O5 — CID 51381093

IUPACdiethyl (3R)-2-oxo-3-phenylbutanedioate
SMILESCCOC(=O)C(=O)[C@H](C(=O)OCC)c1ccccc1
InChIInChI=1S/C14H16O5/c1-3-18-13(16)11(10-8-6-5-7-9-10)12(15)14(17)19-4-2/h5-9,11H,3-4H2,1-2H3/t11-/m1/s1
InChIKeyKSOKJSQCASQKMW-LLVKDONJSA-N
MW264.28 g/mol
LogP1.47
Rot. Bonds6

About diethyl (3R)-2-oxo-3-phenylbutanedioate

diethyl (3R)-2-oxo-3-phenylbutanedioate (PubChem CID 51381093) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is diethyl (3R)-2-oxo-3-phenylbutanedioate.

Molecular Properties

Compound Namediethyl (3R)-2-oxo-3-phenylbutanedioate
PubChem CID51381093
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Namediethyl (3R)-2-oxo-3-phenylbutanedioate
SMILESCCOC(=O)C(=O)[C@H](C(=O)OCC)c1ccccc1
InChIInChI=1S/C14H16O5/c1-3-18-13(16)11(10-8-6-5-7-9-10)12(15)14(17)19-4-2/h5-9,11H,3-4H2,1-2H3/t11-/m1/s1
InChIKeyKSOKJSQCASQKMW-LLVKDONJSA-N
XLogP1.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,4-dioxo-3,4-diphenylbutanoate
CID 13028771
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
ethyl 3-oxo-2-phenylpentanoate
CID 57306037
ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate
CID 86312863
ethyl 3-(hydroxyamino)-3-oxo-2-phenylpropanoate
CID 10775444
diethyl 3-oxo-2-phenylpentanedioate
CID 22022915
ethyl 2,5-dioxo-3-phenylhexanoate
CID 154710518
ethyl 3-anilino-3-oxo-2-phenylpropanoate
CID 10062364
ethyl 3-methyl-2-oxo-4-phenylbutanoate
CID 18370268
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658

Frequently Asked Questions

What is the IUPAC name of diethyl (3R)-2-oxo-3-phenylbutanedioate?
The IUPAC name of diethyl (3R)-2-oxo-3-phenylbutanedioate (CID 51381093) is diethyl (3R)-2-oxo-3-phenylbutanedioate.
What is the SMILES notation for diethyl (3R)-2-oxo-3-phenylbutanedioate?
The canonical SMILES for diethyl (3R)-2-oxo-3-phenylbutanedioate is CCOC(=O)C(=O)[C@H](C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl (3R)-2-oxo-3-phenylbutanedioate?
The InChIKey is KSOKJSQCASQKMW-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16O5/c1-3-18-13(16)11(10-8-6-5-7-9-10)12(15)14(17)19-4-2/h5-9,11H,3-4H2,1-2H3/t11-/m1/s1.
What are the key properties of diethyl (3R)-2-oxo-3-phenylbutanedioate?
diethyl (3R)-2-oxo-3-phenylbutanedioate has a molecular weight of 264.28 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R)-2-oxo-3-phenylbutanedioate is sourced from PubChem (CID 51381093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).