ethyl (3S)-3-hydroxy-3-phenylpropanoate

C11H14O3 — CID 853697

IUPACethyl (3S)-3-hydroxy-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](O)c1ccccc1
InChIInChI=1S/C11H14O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3/t10-/m0/s1
InChIKeyDVIBDQWVFHDBOP-JTQLQIEISA-N
MW194.23 g/mol
LogP1.67
Rot. Bonds4

About ethyl (3S)-3-hydroxy-3-phenylpropanoate

ethyl (3S)-3-hydroxy-3-phenylpropanoate (PubChem CID 853697) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is ethyl (3S)-3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-hydroxy-3-phenylpropanoate
PubChem CID853697
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Nameethyl (3S)-3-hydroxy-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](O)c1ccccc1
InChIInChI=1S/C11H14O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3/t10-/m0/s1
InChIKeyDVIBDQWVFHDBOP-JTQLQIEISA-N
XLogP1.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate
CID 23239477
propyl (3S)-3-hydroxy-3-phenylpropanoate
CID 102185519
ethyl 8-hydroxy-6-methylidene-8-phenyloctanoate
CID 11033134
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006
ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate
CID 101053661
ethyl (3S)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 13023961
ethyl 2-[(2-hydroxy-2-phenylethyl)amino]acetate
CID 43393105
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
ethyl 3-hydroxy-3-(2-hydroxyphenyl)propanoate
CID 11183417
5-ethoxy-5-oxo-3-phenylpentanoate
CID 71341671
ethyl 3-hydroxy-3-[4-(methylamino)phenyl]propanoate
CID 163492180
(3S)-5-ethoxy-5-oxo-3-phenylpentanoate
CID 71354440

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-hydroxy-3-phenylpropanoate?
The IUPAC name of ethyl (3S)-3-hydroxy-3-phenylpropanoate (CID 853697) is ethyl (3S)-3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for ethyl (3S)-3-hydroxy-3-phenylpropanoate?
The canonical SMILES for ethyl (3S)-3-hydroxy-3-phenylpropanoate is CCOC(=O)C[C@H](O)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-hydroxy-3-phenylpropanoate?
The InChIKey is DVIBDQWVFHDBOP-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-hydroxy-3-phenylpropanoate?
ethyl (3S)-3-hydroxy-3-phenylpropanoate has a molecular weight of 194.23 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 853697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).