ethyl (3S)-3-hydroxy-3-(4-methoxyphenyl)propanoate

C12H16O4 — CID 10955200

IUPACethyl (3S)-3-hydroxy-3-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)C[C@H](O)c1ccc(OC)cc1
InChIInChI=1S/C12H16O4/c1-3-16-12(14)8-11(13)9-4-6-10(15-2)7-5-9/h4-7,11,13H,3,8H2,1-2H3/t11-/m0/s1
InChIKeyXZOQVCARPSEWSB-NSHDSACASA-N
MW224.26 g/mol
LogP1.68
Rot. Bonds5

About ethyl (3S)-3-hydroxy-3-(4-methoxyphenyl)propanoate

ethyl (3S)-3-hydroxy-3-(4-methoxyphenyl)propanoate (PubChem CID 10955200) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl (3S)-3-hydroxy-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-hydroxy-3-(4-methoxyphenyl)propanoate
PubChem CID10955200
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl (3S)-3-hydroxy-3-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)C[C@H](O)c1ccc(OC)cc1
InChIInChI=1S/C12H16O4/c1-3-16-12(14)8-11(13)9-4-6-10(15-2)7-5-9/h4-7,11,13H,3,8H2,1-2H3/t11-/m0/s1
InChIKeyXZOQVCARPSEWSB-NSHDSACASA-N
XLogP1.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-hydroxy-3-(4-methoxyphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-hydroxy-3-(4-methoxyphenyl)propanoate (CID 10955200) is ethyl (3S)-3-hydroxy-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-hydroxy-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-hydroxy-3-(4-methoxyphenyl)propanoate is CCOC(=O)C[C@H](O)c1ccc(OC)cc1.
What is the InChIKey of ethyl (3S)-3-hydroxy-3-(4-methoxyphenyl)propanoate?
The InChIKey is XZOQVCARPSEWSB-NSHDSACASA-N. The full InChI is InChI=1S/C12H16O4/c1-3-16-12(14)8-11(13)9-4-6-10(15-2)7-5-9/h4-7,11,13H,3,8H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (3S)-3-hydroxy-3-(4-methoxyphenyl)propanoate?
ethyl (3S)-3-hydroxy-3-(4-methoxyphenyl)propanoate has a molecular weight of 224.26 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-hydroxy-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 10955200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).