ethyl 2-amino-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate

C11H13ClFNO3 — CID 66207155

IUPACethyl 2-amino-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate
SMILESCCOC(=O)C(N)C(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H13ClFNO3/c1-2-17-11(16)9(14)10(15)6-3-4-7(12)8(13)5-6/h3-5,9-10,15H,2,14H2,1H3
InChIKeyYKXIZWFYORNKLW-UHFFFAOYSA-N
MW261.68 g/mol
LogP1.40
Rot. Bonds4

About ethyl 2-amino-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate

ethyl 2-amino-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate (PubChem CID 66207155) has the molecular formula C11H13ClFNO3 and a molecular weight of 261.68 g/mol. Its IUPAC name is ethyl 2-amino-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate
PubChem CID66207155
Molecular FormulaC11H13ClFNO3
Molecular Weight261.68 g/mol
Exact Mass261.06
IUPAC Nameethyl 2-amino-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate
SMILESCCOC(=O)C(N)C(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H13ClFNO3/c1-2-17-11(16)9(14)10(15)6-3-4-7(12)8(13)5-6/h3-5,9-10,15H,2,14H2,1H3
InChIKeyYKXIZWFYORNKLW-UHFFFAOYSA-N
XLogP1.40
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.68
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 62215366
ethyl (2R,3R)-2-amino-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate
CID 10957417
2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pentanoic acid
CID 83043073
ethyl 2-amino-3-(3-bromo-4-methylphenyl)-3-hydroxypropanoate
CID 105405910
(1S,2S)-2-amino-1-(4-chloro-3-fluorophenyl)propane-1,3-diol
CID 95933939
ethyl 3-(4-chloro-3-fluorophenyl)-3-(dimethylamino)propanoate
CID 64539052
ethyl 2-(3-chloro-4-fluorophenyl)-2-hydroxyacetate
CID 81166639
ethyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759476
ethyl 2-amino-3-(3-chloro-2-fluorophenyl)-3-hydroxypropanoate
CID 114488235
ethyl 3-(3-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanoate
CID 171865985
ethyl 2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 12748096
ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate;hydrochloride
CID 166438818

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate?
The IUPAC name of ethyl 2-amino-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate (CID 66207155) is ethyl 2-amino-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate.
What is the SMILES notation for ethyl 2-amino-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate?
The canonical SMILES for ethyl 2-amino-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate is CCOC(=O)C(N)C(O)c1ccc(Cl)c(F)c1.
What is the InChIKey of ethyl 2-amino-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate?
The InChIKey is YKXIZWFYORNKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO3/c1-2-17-11(16)9(14)10(15)6-3-4-7(12)8(13)5-6/h3-5,9-10,15H,2,14H2,1H3.
What are the key properties of ethyl 2-amino-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate?
ethyl 2-amino-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate has a molecular weight of 261.68 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate is sourced from PubChem (CID 66207155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).