ethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate

C14H15NO3 — CID 129384790

IUPACethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate
SMILESCCOC(=O)[C@@H](C)C(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C14H15NO3/c1-3-18-14(17)10(2)13(16)8-11-4-6-12(9-15)7-5-11/h4-7,10H,3,8H2,1-2H3/t10-/m0/s1
InChIKeyPKQSEZFYUUXJDQ-JTQLQIEISA-N
MW245.28 g/mol
LogP1.87
Rot. Bonds5

About ethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate

ethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate (PubChem CID 129384790) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate
PubChem CID129384790
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nameethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate
SMILESCCOC(=O)[C@@H](C)C(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C14H15NO3/c1-3-18-14(17)10(2)13(16)8-11-4-6-12(9-15)7-5-11/h4-7,10H,3,8H2,1-2H3/t10-/m0/s1
InChIKeyPKQSEZFYUUXJDQ-JTQLQIEISA-N
XLogP1.87
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl alpha-benzylacetoacetate
CID 246929
Ethyl 3-cyano-3-phenylpyruvate
CID 22845
Ethyl 3-oxo-4-phenylbutanoate
CID 225855
Ethyl 3-(4-methylphenyl)-3-oxopropanoate
CID 292637
Ethyl acetylphenylacetate
CID 95389
Ethyl phenylcyanoacetate
CID 95298
Ethyl 2-cyano-3-phenylpropanoate
CID 228103
1,3-Diethyl 2-(cyanophenylmethyl)propanedioate
CID 658508
Ethyl 2-(4-cyanophenyl)acetate
CID 279718
Methyl 3-oxo-4-phenylbutanoate
CID 2760261
Ethyl 3-oxo-4-phenyl-2-(propan-2-yl)butanoate
CID 10490780
Ethyl gamma-cyano-gamma-methylbenzenebutanoate
CID 99001

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate?
The IUPAC name of ethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate (CID 129384790) is ethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate.
What is the SMILES notation for ethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate?
The canonical SMILES for ethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate is CCOC(=O)[C@@H](C)C(=O)Cc1ccc(C#N)cc1.
What is the InChIKey of ethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate?
The InChIKey is PKQSEZFYUUXJDQ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-18-14(17)10(2)13(16)8-11-4-6-12(9-15)7-5-11/h4-7,10H,3,8H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate?
ethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate has a molecular weight of 245.28 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate is sourced from PubChem (CID 129384790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).