ethyl (2S)-3-acetyloxy-2-(4-methoxyphenyl)propanoate

C14H18O5 — CID 11346142

IUPACethyl (2S)-3-acetyloxy-2-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)[C@H](COC(C)=O)c1ccc(OC)cc1
InChIInChI=1S/C14H18O5/c1-4-18-14(16)13(9-19-10(2)15)11-5-7-12(17-3)8-6-11/h5-8,13H,4,9H2,1-3H3/t13-/m1/s1
InChIKeyKVGZHNFGSGJVCG-CYBMUJFWSA-N
MW266.29 g/mol
LogP1.90
Rot. Bonds6

About ethyl (2S)-3-acetyloxy-2-(4-methoxyphenyl)propanoate

ethyl (2S)-3-acetyloxy-2-(4-methoxyphenyl)propanoate (PubChem CID 11346142) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is ethyl (2S)-3-acetyloxy-2-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-acetyloxy-2-(4-methoxyphenyl)propanoate
PubChem CID11346142
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Nameethyl (2S)-3-acetyloxy-2-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)[C@H](COC(C)=O)c1ccc(OC)cc1
InChIInChI=1S/C14H18O5/c1-4-18-14(16)13(9-19-10(2)15)11-5-7-12(17-3)8-6-11/h5-8,13H,4,9H2,1-3H3/t13-/m1/s1
InChIKeyKVGZHNFGSGJVCG-CYBMUJFWSA-N
XLogP1.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-3-acetyloxy-2-(3,5-dimethoxyphenyl)propanoate
CID 101354731
ethyl (2R)-3-(dimethylamino)-2-(4-methoxyphenyl)propanoate
CID 76958549
[(2S)-3-hydroxy-2-(4-methoxyphenyl)propyl] acetate
CID 15668336
ethyl 3-(dimethylamino)-2-(4-methoxyphenyl)propanoate;hydrochloride
CID 129318515
[2-hydroxy-2-(4-methoxyphenyl)ethyl] acetate
CID 13275342
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
CID 10602909
ethyl acetate;4-methoxybenzoic acid
CID 158342660
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl 2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoate
CID 81370863
ethyl (2R,3R)-2-amino-3-(4-methoxyphenyl)butanoate;ethyl (2S,3S)-2-amino-3-(4-methoxyphenyl)butanoate
CID 170905939
[(2R)-2-amino-3-(4-methoxyphenyl)-3-oxopropyl] acetate
CID 11323292

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-acetyloxy-2-(4-methoxyphenyl)propanoate?
The IUPAC name of ethyl (2S)-3-acetyloxy-2-(4-methoxyphenyl)propanoate (CID 11346142) is ethyl (2S)-3-acetyloxy-2-(4-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl (2S)-3-acetyloxy-2-(4-methoxyphenyl)propanoate?
The canonical SMILES for ethyl (2S)-3-acetyloxy-2-(4-methoxyphenyl)propanoate is CCOC(=O)[C@H](COC(C)=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl (2S)-3-acetyloxy-2-(4-methoxyphenyl)propanoate?
The InChIKey is KVGZHNFGSGJVCG-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18O5/c1-4-18-14(16)13(9-19-10(2)15)11-5-7-12(17-3)8-6-11/h5-8,13H,4,9H2,1-3H3/t13-/m1/s1.
What are the key properties of ethyl (2S)-3-acetyloxy-2-(4-methoxyphenyl)propanoate?
ethyl (2S)-3-acetyloxy-2-(4-methoxyphenyl)propanoate has a molecular weight of 266.29 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-acetyloxy-2-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 11346142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).