ethyl 2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]propanoate

C13H17FO4 — CID 107720057

IUPACethyl 2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc([C@@H](C)O)c(F)c1
InChIInChI=1S/C13H17FO4/c1-4-17-13(16)9(3)18-10-5-6-11(8(2)15)12(14)7-10/h5-9,15H,4H2,1-3H3/t8-,9?/m1/s1
InChIKeyXUSPBDRSDDMTDP-VEDVMXKPSA-N
MW256.27 g/mol
LogP2.21
Rot. Bonds5

About ethyl 2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]propanoate

ethyl 2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]propanoate (PubChem CID 107720057) has the molecular formula C13H17FO4 and a molecular weight of 256.27 g/mol. Its IUPAC name is ethyl 2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]propanoate
PubChem CID107720057
Molecular FormulaC13H17FO4
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Nameethyl 2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc([C@@H](C)O)c(F)c1
InChIInChI=1S/C13H17FO4/c1-4-17-13(16)9(3)18-10-5-6-11(8(2)15)12(14)7-10/h5-9,15H,4H2,1-3H3/t8-,9?/m1/s1
InChIKeyXUSPBDRSDDMTDP-VEDVMXKPSA-N
XLogP2.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-N-pentan-2-ylpropanamide
CID 107720399
N,N-diethyl-2-[3-fluoro-4-(1-hydroxyethyl)phenoxy]propanamide
CID 107719457
ethyl 2-fluoro-2-(2-fluoro-4-propan-2-yloxyphenyl)acetate
CID 155796862
ethyl 2-(4-fluoro-3-phenylphenoxy)propanoate
CID 141200416
(1R)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethanol
CID 107720298
1-(2-fluoro-4-propoxyphenyl)ethanol
CID 107719521
2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 107720649
2-[4-(1-aminoethyl)-3-fluorophenoxy]-N-butylpropanamide
CID 107715865
2-[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenoxy]propanoic acid
CID 90478258
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551
2-[3-fluoro-4-(1-hydroxyethyl)phenoxy]-N,N-dimethylacetamide
CID 107719713
N-cyclopentyl-2-[3-fluoro-4-(1-hydroxyethyl)phenoxy]propanamide
CID 107719756

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]propanoate (CID 107720057) is ethyl 2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]propanoate is CCOC(=O)C(C)Oc1ccc([C@@H](C)O)c(F)c1.
What is the InChIKey of ethyl 2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]propanoate?
The InChIKey is XUSPBDRSDDMTDP-VEDVMXKPSA-N. The full InChI is InChI=1S/C13H17FO4/c1-4-17-13(16)9(3)18-10-5-6-11(8(2)15)12(14)7-10/h5-9,15H,4H2,1-3H3/t8-,9?/m1/s1.
What are the key properties of ethyl 2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]propanoate?
ethyl 2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]propanoate has a molecular weight of 256.27 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]propanoate is sourced from PubChem (CID 107720057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).