ethyl 2-acetamido-3-(4-cyanophenyl)propanoate

C14H16N2O3 — CID 10869023

IUPACethyl 2-acetamido-3-(4-cyanophenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(C#N)cc1)NC(C)=O
InChIInChI=1S/C14H16N2O3/c1-3-19-14(18)13(16-10(2)17)8-11-4-6-12(9-15)7-5-11/h4-7,13H,3,8H2,1-2H3,(H,16,17)
InChIKeyOJBIOMVPDOMSEV-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.17
Rot. Bonds5

About ethyl 2-acetamido-3-(4-cyanophenyl)propanoate

ethyl 2-acetamido-3-(4-cyanophenyl)propanoate (PubChem CID 10869023) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 2-acetamido-3-(4-cyanophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3-(4-cyanophenyl)propanoate
PubChem CID10869023
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Nameethyl 2-acetamido-3-(4-cyanophenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(C#N)cc1)NC(C)=O
InChIInChI=1S/C14H16N2O3/c1-3-19-14(18)13(16-10(2)17)8-11-4-6-12(9-15)7-5-11/h4-7,13H,3,8H2,1-2H3,(H,16,17)
InChIKeyOJBIOMVPDOMSEV-UHFFFAOYSA-N
XLogP1.17
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate
CID 101157552
ethyl 2-acetamido-3-[4-(chloromethyl)phenyl]propanoate
CID 14701760
ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
CID 124632195
[1-amino-3-(4-cyanophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid
CID 139301066
ethyl 3-(4-cyanophenyl)-2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]propanoate
CID 70073723
propyl 2-acetamido-3-phenylpropanoate
CID 3917469
butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate
CID 6426993
ethyl (2S)-2-acetamido-3-[4-(2-methoxyphenyl)phenyl]propanoate
CID 139910489
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate
CID 154677525
ethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate
CID 129384790

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3-(4-cyanophenyl)propanoate?
The IUPAC name of ethyl 2-acetamido-3-(4-cyanophenyl)propanoate (CID 10869023) is ethyl 2-acetamido-3-(4-cyanophenyl)propanoate.
What is the SMILES notation for ethyl 2-acetamido-3-(4-cyanophenyl)propanoate?
The canonical SMILES for ethyl 2-acetamido-3-(4-cyanophenyl)propanoate is CCOC(=O)C(Cc1ccc(C#N)cc1)NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-3-(4-cyanophenyl)propanoate?
The InChIKey is OJBIOMVPDOMSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-19-14(18)13(16-10(2)17)8-11-4-6-12(9-15)7-5-11/h4-7,13H,3,8H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-acetamido-3-(4-cyanophenyl)propanoate?
ethyl 2-acetamido-3-(4-cyanophenyl)propanoate has a molecular weight of 260.29 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3-(4-cyanophenyl)propanoate is sourced from PubChem (CID 10869023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).