ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate

C12H13NO2 — CID 13004220

IUPACethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
SMILESCCOC(=O)[C@H](C#N)c1ccc(C)cc1
InChIInChI=1S/C12H13NO2/c1-3-15-12(14)11(8-13)10-6-4-9(2)5-7-10/h4-7,11H,3H2,1-2H3/t11-/m1/s1
InChIKeyIXYMVSSKGISESY-LLVKDONJSA-N
MW203.24 g/mol
LogP2.17
Rot. Bonds3

About ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate

ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate (PubChem CID 13004220) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
PubChem CID13004220
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Nameethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
SMILESCCOC(=O)[C@H](C#N)c1ccc(C)cc1
InChIInChI=1S/C12H13NO2/c1-3-15-12(14)11(8-13)10-6-4-9(2)5-7-10/h4-7,11H,3H2,1-2H3/t11-/m1/s1
InChIKeyIXYMVSSKGISESY-LLVKDONJSA-N
XLogP2.17
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylphenyl)-3-oxopentanenitrile
CID 11074143
ethyl 2-cyano-2-[4-(trifluoromethylsulfonyl)phenyl]acetate
CID 104571409
4-methyl-2-(4-methylphenyl)-3-oxohexanenitrile
CID 62831018
2-(4-methylphenyl)-3-oxododecanenitrile
CID 65428253
ethyl 2-cyano-2-(6-methoxynaphthalen-2-yl)acetate
CID 135011770
ethyl 2-cyano-2-(6-methoxy-3-pyridinyl)acetate
CID 118104999
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (2S)-2-cyano-2-pyridin-3-ylacetate
CID 86324961
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605
(2R)-4-methyl-2-(4-methylphenyl)-3-oxopentanenitrile
CID 94254668
2-cyano-N-methyl-2-(4-methylphenyl)acetamide
CID 130010975
ethyl 2-cyano-2-[4-(cyclopropylsulfamoyl)phenyl]acetate
CID 104571450

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate?
The IUPAC name of ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate (CID 13004220) is ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate.
What is the SMILES notation for ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate?
The canonical SMILES for ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate is CCOC(=O)[C@H](C#N)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate?
The InChIKey is IXYMVSSKGISESY-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-15-12(14)11(8-13)10-6-4-9(2)5-7-10/h4-7,11H,3H2,1-2H3/t11-/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate?
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate has a molecular weight of 203.24 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate is sourced from PubChem (CID 13004220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).