methyl 2-(5-cyano-2-methoxyphenyl)-3-methylbutanoate

C14H17NO3 — CID 106951152

IUPACmethyl 2-(5-cyano-2-methoxyphenyl)-3-methylbutanoate
SMILESCOC(=O)C(c1cc(C#N)ccc1OC)C(C)C
InChIInChI=1S/C14H17NO3/c1-9(2)13(14(16)18-4)11-7-10(8-15)5-6-12(11)17-3/h5-7,9,13H,1-4H3
InChIKeySBECCOZOZPREOW-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.48
Rot. Bonds4

About methyl 2-(5-cyano-2-methoxyphenyl)-3-methylbutanoate

methyl 2-(5-cyano-2-methoxyphenyl)-3-methylbutanoate (PubChem CID 106951152) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl 2-(5-cyano-2-methoxyphenyl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(5-cyano-2-methoxyphenyl)-3-methylbutanoate
PubChem CID106951152
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl 2-(5-cyano-2-methoxyphenyl)-3-methylbutanoate
SMILESCOC(=O)C(c1cc(C#N)ccc1OC)C(C)C
InChIInChI=1S/C14H17NO3/c1-9(2)13(14(16)18-4)11-7-10(8-15)5-6-12(11)17-3/h5-7,9,13H,1-4H3
InChIKeySBECCOZOZPREOW-UHFFFAOYSA-N
XLogP2.48
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(5-cyano-2-methoxyphenyl)-3-methylbutanoate 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-(5-cyano-2-methoxyphenyl)hexanoate
CID 106951150
2-(5-cyano-2-methoxyphenyl)pentanoic acid
CID 106951145
ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate
CID 7371866
3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile
CID 171901456
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile
CID 170818330
4-[(1R)-1-aminoethyl]-3-methoxybenzonitrile
CID 130815780
4-(1-aminoethyl)-3-methoxybenzonitrile
CID 130000093
3-methoxy-4-(3-methylbutan-2-yl)benzonitrile
CID 166663498
(5-cyano-2-methoxyphenyl)carbamic acid
CID 91205767
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile
CID 170820366
4-cyano-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 9262341

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-cyano-2-methoxyphenyl)-3-methylbutanoate?
The IUPAC name of methyl 2-(5-cyano-2-methoxyphenyl)-3-methylbutanoate (CID 106951152) is methyl 2-(5-cyano-2-methoxyphenyl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(5-cyano-2-methoxyphenyl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(5-cyano-2-methoxyphenyl)-3-methylbutanoate is COC(=O)C(c1cc(C#N)ccc1OC)C(C)C.
What is the InChIKey of methyl 2-(5-cyano-2-methoxyphenyl)-3-methylbutanoate?
The InChIKey is SBECCOZOZPREOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9(2)13(14(16)18-4)11-7-10(8-15)5-6-12(11)17-3/h5-7,9,13H,1-4H3.
What are the key properties of methyl 2-(5-cyano-2-methoxyphenyl)-3-methylbutanoate?
methyl 2-(5-cyano-2-methoxyphenyl)-3-methylbutanoate has a molecular weight of 247.29 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-cyano-2-methoxyphenyl)-3-methylbutanoate is sourced from PubChem (CID 106951152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).