methyl 3-(3-cyanophenoxy)-2,2-dimethylpropanoate

C13H15NO3 — CID 79622779

IUPACmethyl 3-(3-cyanophenoxy)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1cccc(C#N)c1
InChIInChI=1S/C13H15NO3/c1-13(2,12(15)16-3)9-17-11-6-4-5-10(7-11)8-14/h4-7H,9H2,1-3H3
InChIKeyRJAYECBJYUTKOO-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.14
Rot. Bonds4

About methyl 3-(3-cyanophenoxy)-2,2-dimethylpropanoate

methyl 3-(3-cyanophenoxy)-2,2-dimethylpropanoate (PubChem CID 79622779) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 3-(3-cyanophenoxy)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-cyanophenoxy)-2,2-dimethylpropanoate
PubChem CID79622779
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 3-(3-cyanophenoxy)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1cccc(C#N)c1
InChIInChI=1S/C13H15NO3/c1-13(2,12(15)16-3)9-17-11-6-4-5-10(7-11)8-14/h4-7H,9H2,1-3H3
InChIKeyRJAYECBJYUTKOO-UHFFFAOYSA-N
XLogP2.14
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-(3-cyanophenoxy)-2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2,2-dimethyl-3-[3-(methylaminomethyl)phenoxy]propanoate
CID 79629983
methyl 3-(4-cyano-2,6-dimethylphenoxy)-2,2-dimethylpropanoate
CID 79622459
3-(2-oxopentoxy)benzonitrile
CID 62044494
methyl 3-(3,4-difluorophenoxy)-2,2-dimethylpropanoate
CID 79622618
N-[2-(3-cyanophenoxy)ethyl]acetamide
CID 176934412
methyl 2-[2-[(3-cyanophenoxy)methyl]phenyl]acetate
CID 115460593
2-(3-cyanophenoxy)-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 9113198
methyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate
CID 79620949
3-[2-(tert-butylamino)ethoxy]benzonitrile
CID 60981282
2-(3-cyanophenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 9457314
methyl 2,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)phenoxy]propanoate
CID 79620550
dimethyl 5-[[2-(3-cyanophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 2591381

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyanophenoxy)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(3-cyanophenoxy)-2,2-dimethylpropanoate (CID 79622779) is methyl 3-(3-cyanophenoxy)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(3-cyanophenoxy)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(3-cyanophenoxy)-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1cccc(C#N)c1.
What is the InChIKey of methyl 3-(3-cyanophenoxy)-2,2-dimethylpropanoate?
The InChIKey is RJAYECBJYUTKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-13(2,12(15)16-3)9-17-11-6-4-5-10(7-11)8-14/h4-7H,9H2,1-3H3.
What are the key properties of methyl 3-(3-cyanophenoxy)-2,2-dimethylpropanoate?
methyl 3-(3-cyanophenoxy)-2,2-dimethylpropanoate has a molecular weight of 233.27 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-cyanophenoxy)-2,2-dimethylpropanoate is sourced from PubChem (CID 79622779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).