ethyl 2-cyano-2-hydroxy-4-phenylbutanoate

C13H15NO3 — CID 139254749

IUPACethyl 2-cyano-2-hydroxy-4-phenylbutanoate
SMILESCCOC(=O)C(O)(C#N)CCc1ccccc1
InChIInChI=1S/C13H15NO3/c1-2-17-12(15)13(16,10-14)9-8-11-6-4-3-5-7-11/h3-7,16H,2,8-9H2,1H3
InChIKeyHLTVTOWKTGRVHJ-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.44
Rot. Bonds5

About ethyl 2-cyano-2-hydroxy-4-phenylbutanoate

ethyl 2-cyano-2-hydroxy-4-phenylbutanoate (PubChem CID 139254749) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 2-cyano-2-hydroxy-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-hydroxy-4-phenylbutanoate
PubChem CID139254749
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 2-cyano-2-hydroxy-4-phenylbutanoate
SMILESCCOC(=O)C(O)(C#N)CCc1ccccc1
InChIInChI=1S/C13H15NO3/c1-2-17-12(15)13(16,10-14)9-8-11-6-4-3-5-7-11/h3-7,16H,2,8-9H2,1H3
InChIKeyHLTVTOWKTGRVHJ-UHFFFAOYSA-N
XLogP1.44
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate
CID 138963989
diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399
ethyl 2-cyano-2-methyl-6-phenylhexanoate
CID 114334174
ethyl 3-hydroxy-2,2,3-trimethyl-5-phenylpentanoate
CID 62398393
ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
CID 155931906
benzyl carbamate;(1-ethoxy-2-methyl-1-oxo-4-phenylbutan-2-yl)-oxophosphanium
CID 173327424
diethyl 3-benzyl-2-hydroxy-2-(2-phenylethyl)butanedioate
CID 66648766
ethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate
CID 11780490
ethyl 2-cyano-2-methyl-4-methylidene-7-phenylheptanoate
CID 15439084
ethyl (E,2S)-6-bromo-2-cyano-2-(3-phenylpropyl)hex-3-enoate
CID 154732547
diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate
CID 70552408
ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate
CID 175273324

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-hydroxy-4-phenylbutanoate?
The IUPAC name of ethyl 2-cyano-2-hydroxy-4-phenylbutanoate (CID 139254749) is ethyl 2-cyano-2-hydroxy-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-cyano-2-hydroxy-4-phenylbutanoate?
The canonical SMILES for ethyl 2-cyano-2-hydroxy-4-phenylbutanoate is CCOC(=O)C(O)(C#N)CCc1ccccc1.
What is the InChIKey of ethyl 2-cyano-2-hydroxy-4-phenylbutanoate?
The InChIKey is HLTVTOWKTGRVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-17-12(15)13(16,10-14)9-8-11-6-4-3-5-7-11/h3-7,16H,2,8-9H2,1H3.
What are the key properties of ethyl 2-cyano-2-hydroxy-4-phenylbutanoate?
ethyl 2-cyano-2-hydroxy-4-phenylbutanoate has a molecular weight of 233.27 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-hydroxy-4-phenylbutanoate is sourced from PubChem (CID 139254749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).