ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate

C12H16O3 — CID 10013279

IUPACethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)[C@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C12H16O3/c1-3-15-12(14)9(2)11(13)10-7-5-4-6-8-10/h4-9,11,13H,3H2,1-2H3/t9-,11-/m1/s1
InChIKeyDBYGIIOOKKCUKJ-MWLCHTKSSA-N
MW208.26 g/mol
LogP1.92
Rot. Bonds4

About ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate

ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate (PubChem CID 10013279) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
PubChem CID10013279
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)[C@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C12H16O3/c1-3-15-12(14)9(2)11(13)10-7-5-4-6-8-10/h4-9,11,13H,3H2,1-2H3/t9-,11-/m1/s1
InChIKeyDBYGIIOOKKCUKJ-MWLCHTKSSA-N
XLogP1.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate
CID 101157464
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
ethyl (2R,3S)-3-amino-2-methyl-3-phenylpropanoate
CID 142202479
[(2S,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]azanium
CID 7321538
ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 166438818
ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 11333326
ethyl 2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 12748096
ethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate
CID 102242841
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl 2-[hydroxy(phenyl)methyl]-4-methylpent-4-enoate
CID 134956272
ethyl 2-[hydroxy(phenyl)methyl]octanoate
CID 101333316

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate?
The IUPAC name of ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate (CID 10013279) is ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate.
What is the SMILES notation for ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate?
The canonical SMILES for ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate is CCOC(=O)[C@H](C)[C@@H](O)c1ccccc1.
What is the InChIKey of ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate?
The InChIKey is DBYGIIOOKKCUKJ-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-15-12(14)9(2)11(13)10-7-5-4-6-8-10/h4-9,11,13H,3H2,1-2H3/t9-,11-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate?
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate has a molecular weight of 208.26 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 10013279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).