ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate

C11H12ClFO3 — CID 11276671

IUPACethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate
SMILESCCOC(=O)[C@@H](F)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClFO3/c1-2-16-11(15)9(13)10(14)7-3-5-8(12)6-4-7/h3-6,9-10,14H,2H2,1H3/t9-,10-/m0/s1
InChIKeyMFNTULTXVYFBLI-UWVGGRQHSA-N
MW246.66 g/mol
LogP2.27
Rot. Bonds4

About ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate

ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate (PubChem CID 11276671) has the molecular formula C11H12ClFO3 and a molecular weight of 246.66 g/mol. Its IUPAC name is ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate
PubChem CID11276671
Molecular FormulaC11H12ClFO3
Molecular Weight246.66 g/mol
Exact Mass246.05
IUPAC Nameethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate
SMILESCCOC(=O)[C@@H](F)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClFO3/c1-2-16-11(15)9(13)10(14)7-3-5-8(12)6-4-7/h3-6,9-10,14H,2H2,1H3/t9-,10-/m0/s1
InChIKeyMFNTULTXVYFBLI-UWVGGRQHSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(4-ethylphenyl)-2-fluoro-3-hydroxypropanoate
CID 79366833
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 11333326
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate
CID 23236665
ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate
CID 79366836
ethyl 3-(3-bromo-4-methoxyphenyl)-2-fluoro-3-hydroxypropanoate
CID 79366831
acetic acid;1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 71336866
ethyl 2-(3-chloro-4-fluorophenyl)-2-hydroxyacetate
CID 81166639
ethyl (2R,3S)-2-(4-chlorophenoxy)-3-hydroxy-3-phenylpropanoate
CID 23249797

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate?
The IUPAC name of ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate (CID 11276671) is ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate.
What is the SMILES notation for ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate?
The canonical SMILES for ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate is CCOC(=O)[C@@H](F)[C@@H](O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate?
The InChIKey is MFNTULTXVYFBLI-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H12ClFO3/c1-2-16-11(15)9(13)10(14)7-3-5-8(12)6-4-7/h3-6,9-10,14H,2H2,1H3/t9-,10-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate?
ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate has a molecular weight of 246.66 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate is sourced from PubChem (CID 11276671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).