diethyl 2-[2-(cyanomethyl)-6-methoxyphenyl]propanedioate

C16H19NO5 — CID 134918389

IUPACdiethyl 2-[2-(cyanomethyl)-6-methoxyphenyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1c(CC#N)cccc1OC
InChIInChI=1S/C16H19NO5/c1-4-21-15(18)14(16(19)22-5-2)13-11(9-10-17)7-6-8-12(13)20-3/h6-8,14H,4-5,9H2,1-3H3
InChIKeyNSUYKAITMMTUCS-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.97
Rot. Bonds7

About diethyl 2-[2-(cyanomethyl)-6-methoxyphenyl]propanedioate

diethyl 2-[2-(cyanomethyl)-6-methoxyphenyl]propanedioate (PubChem CID 134918389) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is diethyl 2-[2-(cyanomethyl)-6-methoxyphenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(cyanomethyl)-6-methoxyphenyl]propanedioate
PubChem CID134918389
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namediethyl 2-[2-(cyanomethyl)-6-methoxyphenyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1c(CC#N)cccc1OC
InChIInChI=1S/C16H19NO5/c1-4-21-15(18)14(16(19)22-5-2)13-11(9-10-17)7-6-8-12(13)20-3/h6-8,14H,4-5,9H2,1-3H3
InChIKeyNSUYKAITMMTUCS-UHFFFAOYSA-N
XLogP1.97
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-2-(2,6-dimethoxyphenyl)acetate;hydrochloride
CID 121002575
[2-(cyanomethyl)phenyl] ethyl carbonate
CID 165430803
ethyl (2S,4S)-4-amino-4-(2,6-dimethoxyphenyl)-2-methylbutanoate
CID 129395371
ethyl 4-amino-4-(2,6-dimethoxyphenyl)-2-methylbutanoate
CID 69085588
ethyl 2-(2-cyanoethyl)-6-methoxybenzoate
CID 134641955
ethyl (3R)-3-amino-3-(2,6-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171240018
2-[2-(fluoromethyl)-3-methoxyphenyl]acetonitrile
CID 84767792
ethyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 13432076
azane;dichloroplatinum;2-(2-methoxyphenyl)acetonitrile
CID 87598174
ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 159475443
ethyl (2R,3S)-3-amino-4-(2-methoxyphenyl)-2-methylbutanoate
CID 124526085
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-6-methoxyphenyl)propanoate
CID 171245066

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(cyanomethyl)-6-methoxyphenyl]propanedioate?
The IUPAC name of diethyl 2-[2-(cyanomethyl)-6-methoxyphenyl]propanedioate (CID 134918389) is diethyl 2-[2-(cyanomethyl)-6-methoxyphenyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(cyanomethyl)-6-methoxyphenyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(cyanomethyl)-6-methoxyphenyl]propanedioate is CCOC(=O)C(C(=O)OCC)c1c(CC#N)cccc1OC.
What is the InChIKey of diethyl 2-[2-(cyanomethyl)-6-methoxyphenyl]propanedioate?
The InChIKey is NSUYKAITMMTUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-4-21-15(18)14(16(19)22-5-2)13-11(9-10-17)7-6-8-12(13)20-3/h6-8,14H,4-5,9H2,1-3H3.
What are the key properties of diethyl 2-[2-(cyanomethyl)-6-methoxyphenyl]propanedioate?
diethyl 2-[2-(cyanomethyl)-6-methoxyphenyl]propanedioate has a molecular weight of 305.33 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(cyanomethyl)-6-methoxyphenyl]propanedioate is sourced from PubChem (CID 134918389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).