ethyl 3-cyano-3-(2-methoxyphenyl)propanoate

C13H15NO3 — CID 112508157

IUPACethyl 3-cyano-3-(2-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(C#N)c1ccccc1OC
InChIInChI=1S/C13H15NO3/c1-3-17-13(15)8-10(9-14)11-6-4-5-7-12(11)16-2/h4-7,10H,3,8H2,1-2H3
InChIKeyNDPQLHMOLJAJKY-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.26
Rot. Bonds5

About ethyl 3-cyano-3-(2-methoxyphenyl)propanoate

ethyl 3-cyano-3-(2-methoxyphenyl)propanoate (PubChem CID 112508157) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 3-cyano-3-(2-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-cyano-3-(2-methoxyphenyl)propanoate
PubChem CID112508157
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 3-cyano-3-(2-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(C#N)c1ccccc1OC
InChIInChI=1S/C13H15NO3/c1-3-17-13(15)8-10(9-14)11-6-4-5-7-12(11)16-2/h4-7,10H,3,8H2,1-2H3
InChIKeyNDPQLHMOLJAJKY-UHFFFAOYSA-N
XLogP2.26
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-3-(2-methoxyphenyl)-N-methylpropanamide
CID 82127316
ethyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 13432076
ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
CID 171220006
3-amino-2-(2-methoxyphenyl)propanenitrile
CID 82503443
ethyl 4,4,4-trifluoro-3-(2-methoxyphenyl)butanoate
CID 177219164
tert-butyl 4-cyano-4-(2-methoxyphenyl)butanoate
CID 142451263
ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171212314
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
(2R)-2-(2-methoxyphenyl)-3-oxopentanenitrile
CID 93260273
ethyl (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate
CID 171225305
ethyl 3-cyano-3-(4-methoxy-2-nitrophenyl)propanoate
CID 72943160
ethyl 3-(2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate
CID 64527619

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-3-(2-methoxyphenyl)propanoate?
The IUPAC name of ethyl 3-cyano-3-(2-methoxyphenyl)propanoate (CID 112508157) is ethyl 3-cyano-3-(2-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-cyano-3-(2-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-cyano-3-(2-methoxyphenyl)propanoate is CCOC(=O)CC(C#N)c1ccccc1OC.
What is the InChIKey of ethyl 3-cyano-3-(2-methoxyphenyl)propanoate?
The InChIKey is NDPQLHMOLJAJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-17-13(15)8-10(9-14)11-6-4-5-7-12(11)16-2/h4-7,10H,3,8H2,1-2H3.
What are the key properties of ethyl 3-cyano-3-(2-methoxyphenyl)propanoate?
ethyl 3-cyano-3-(2-methoxyphenyl)propanoate has a molecular weight of 233.27 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-3-(2-methoxyphenyl)propanoate is sourced from PubChem (CID 112508157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).