ethyl (2S)-2-(3-methylphenyl)propanoate

C12H16O2 — CID 14891800

IUPACethyl (2S)-2-(3-methylphenyl)propanoate
SMILESCCOC(=O)[C@@H](C)c1cccc(C)c1
InChIInChI=1S/C12H16O2/c1-4-14-12(13)10(3)11-7-5-6-9(2)8-11/h5-8,10H,4H2,1-3H3/t10-/m0/s1
InChIKeyWTYMMGOXPRKCFG-JTQLQIEISA-N
MW192.26 g/mol
LogP2.66
Rot. Bonds3

About ethyl (2S)-2-(3-methylphenyl)propanoate

ethyl (2S)-2-(3-methylphenyl)propanoate (PubChem CID 14891800) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is ethyl (2S)-2-(3-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(3-methylphenyl)propanoate
PubChem CID14891800
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Nameethyl (2S)-2-(3-methylphenyl)propanoate
SMILESCCOC(=O)[C@@H](C)c1cccc(C)c1
InChIInChI=1S/C12H16O2/c1-4-14-12(13)10(3)11-7-5-6-9(2)8-11/h5-8,10H,4H2,1-3H3/t10-/m0/s1
InChIKeyWTYMMGOXPRKCFG-JTQLQIEISA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (2R)-2-amino-2-(3-methylphenyl)acetate
CID 93311210
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-chloro-2-(3-methylphenyl)acetate
CID 22600133
ethyl 2-(3-prop-1-en-2-ylphenyl)propanoate
CID 68528619
ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81361138
phenyl (2R)-2-(3-methylphenyl)propanoate
CID 141470933
ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate
CID 23236665
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
(2S)-2-(3-methylphenyl)propanoate
CID 86312552
ethyl (2S)-2-diethoxyphosphoryl-2-(3-methylphenyl)acetate
CID 125466808
3-(3-methylphenyl)-2-oxobutanoic acid
CID 15158864
3-(3-methylphenyl)pentan-2-ol
CID 130543430

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(3-methylphenyl)propanoate?
The IUPAC name of ethyl (2S)-2-(3-methylphenyl)propanoate (CID 14891800) is ethyl (2S)-2-(3-methylphenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-(3-methylphenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-(3-methylphenyl)propanoate is CCOC(=O)[C@@H](C)c1cccc(C)c1.
What is the InChIKey of ethyl (2S)-2-(3-methylphenyl)propanoate?
The InChIKey is WTYMMGOXPRKCFG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16O2/c1-4-14-12(13)10(3)11-7-5-6-9(2)8-11/h5-8,10H,4H2,1-3H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-(3-methylphenyl)propanoate?
ethyl (2S)-2-(3-methylphenyl)propanoate has a molecular weight of 192.26 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(3-methylphenyl)propanoate is sourced from PubChem (CID 14891800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).