ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate

C13H15NO2 — CID 124632195

IUPACethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
SMILESCCOC(=O)[C@H](C)Cc1ccc(C#N)cc1
InChIInChI=1S/C13H15NO2/c1-3-16-13(15)10(2)8-11-4-6-12(9-14)7-5-11/h4-7,10H,3,8H2,1-2H3/t10-/m1/s1
InChIKeyPHDODUJXXOZWPM-SNVBAGLBSA-N
MW217.27 g/mol
LogP2.30
Rot. Bonds4

About ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate

ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate (PubChem CID 124632195) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
PubChem CID124632195
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nameethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
SMILESCCOC(=O)[C@H](C)Cc1ccc(C#N)cc1
InChIInChI=1S/C13H15NO2/c1-3-16-13(15)10(2)8-11-4-6-12(9-14)7-5-11/h4-7,10H,3,8H2,1-2H3/t10-/m1/s1
InChIKeyPHDODUJXXOZWPM-SNVBAGLBSA-N
XLogP2.30
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate 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

ethyl 2-acetamido-3-(4-cyanophenyl)propanoate
CID 10869023
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
ethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate
CID 129384790
ethyl (2S)-2-[(4-cyanophenyl)methyl-methylamino]propanoate
CID 129369530
ethyl 3-(4-cyano-N-methylanilino)-2-methylpropanoate
CID 62980813
ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate
CID 141007398
3-(4-cyanophenyl)-2-ethoxypropanamide
CID 90836418
ethyl (2R)-2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]butanoate
CID 66652843
ethyl 2-methyl-3-pyridin-4-ylpropanoate
CID 22939399
ethyl 3-[4,5-dicyano-2-(3-ethoxy-2-methyl-3-oxopropyl)phenyl]-2-methylpropanoate
CID 10784472
4-(2-hydroxypropyl)benzonitrile
CID 66671297
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate?
The IUPAC name of ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate (CID 124632195) is ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate.
What is the SMILES notation for ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate?
The canonical SMILES for ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate is CCOC(=O)[C@H](C)Cc1ccc(C#N)cc1.
What is the InChIKey of ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate?
The InChIKey is PHDODUJXXOZWPM-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-16-13(15)10(2)8-11-4-6-12(9-14)7-5-11/h4-7,10H,3,8H2,1-2H3/t10-/m1/s1.
What are the key properties of ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate?
ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate has a molecular weight of 217.27 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate is sourced from PubChem (CID 124632195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).