ethyl 2-cyano-3-phenylpentanoate

C14H17NO2 — CID 519797

IUPACethyl 2-cyano-3-phenylpentanoate
SMILESCCOC(=O)C(C#N)C(CC)c1ccccc1
InChIInChI=1S/C14H17NO2/c1-3-12(11-8-6-5-7-9-11)13(10-15)14(16)17-4-2/h5-9,12-13H,3-4H2,1-2H3
InChIKeyAYJQJWSAESSXPI-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.88
Rot. Bonds5

About ethyl 2-cyano-3-phenylpentanoate

ethyl 2-cyano-3-phenylpentanoate (PubChem CID 519797) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is ethyl 2-cyano-3-phenylpentanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-phenylpentanoate
PubChem CID519797
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Nameethyl 2-cyano-3-phenylpentanoate
SMILESCCOC(=O)C(C#N)C(CC)c1ccccc1
InChIInChI=1S/C14H17NO2/c1-3-12(11-8-6-5-7-9-11)13(10-15)14(16)17-4-2/h5-9,12-13H,3-4H2,1-2H3
InChIKeyAYJQJWSAESSXPI-UHFFFAOYSA-N
XLogP2.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl (2S)-2-phenylpropanoate
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ethyl 2-cyano-3-oxo-3-phenylpropanoate
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ethyl (2R,3R)-2-cyano-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-phenylpropanoate
CID 102489421
ethyl 2-cyano-5,5-diethoxy-3-(4-fluorophenyl)pentanoate
CID 11002231
2,3-dicyano-4-ethoxy-4-oxobutanoic acid
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ethyl (2S)-4-cyano-2-phenylbutanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-phenylpentanoate?
The IUPAC name of ethyl 2-cyano-3-phenylpentanoate (CID 519797) is ethyl 2-cyano-3-phenylpentanoate.
What is the SMILES notation for ethyl 2-cyano-3-phenylpentanoate?
The canonical SMILES for ethyl 2-cyano-3-phenylpentanoate is CCOC(=O)C(C#N)C(CC)c1ccccc1.
What is the InChIKey of ethyl 2-cyano-3-phenylpentanoate?
The InChIKey is AYJQJWSAESSXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-12(11-8-6-5-7-9-11)13(10-15)14(16)17-4-2/h5-9,12-13H,3-4H2,1-2H3.
What are the key properties of ethyl 2-cyano-3-phenylpentanoate?
ethyl 2-cyano-3-phenylpentanoate has a molecular weight of 231.30 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-phenylpentanoate is sourced from PubChem (CID 519797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).