ethyl 3-(2-amino-3,5-difluorophenyl)-2,3-dihydroxypropanoate

C11H13F2NO4 — CID 171866176

IUPACethyl 3-(2-amino-3,5-difluorophenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cc(F)cc(F)c1N
InChIInChI=1S/C11H13F2NO4/c1-2-18-11(17)10(16)9(15)6-3-5(12)4-7(13)8(6)14/h3-4,9-10,15-16H,2,14H2,1H3
InChIKeySXYFDPYKSUFRAY-UHFFFAOYSA-N
MW261.22 g/mol
LogP0.50
Rot. Bonds4

About ethyl 3-(2-amino-3,5-difluorophenyl)-2,3-dihydroxypropanoate

ethyl 3-(2-amino-3,5-difluorophenyl)-2,3-dihydroxypropanoate (PubChem CID 171866176) has the molecular formula C11H13F2NO4 and a molecular weight of 261.22 g/mol. Its IUPAC name is ethyl 3-(2-amino-3,5-difluorophenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(2-amino-3,5-difluorophenyl)-2,3-dihydroxypropanoate
PubChem CID171866176
Molecular FormulaC11H13F2NO4
Molecular Weight261.22 g/mol
Exact Mass261.08
IUPAC Nameethyl 3-(2-amino-3,5-difluorophenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cc(F)cc(F)c1N
InChIInChI=1S/C11H13F2NO4/c1-2-18-11(17)10(16)9(15)6-3-5(12)4-7(13)8(6)14/h3-4,9-10,15-16H,2,14H2,1H3
InChIKeySXYFDPYKSUFRAY-UHFFFAOYSA-N
XLogP0.50
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865814
ethyl 3-(2-amino-3,5-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171866152
2-[2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-fluorophenyl]acetic acid
CID 171866644
ethyl 2-(3,5-difluoro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117335730
methyl 2-(2-amino-3,5-difluorophenyl)butanoate
CID 106987849
ethyl 3-[2-(difluoromethoxy)-4-fluorophenyl]-2,3-dihydroxypropanoate
CID 171866682
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trifluorophenyl)propanoate
CID 171241412
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672
methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-fluorobenzoate
CID 171866654
ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate
CID 79366836
ethyl 3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropanoate
CID 171866170

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-3,5-difluorophenyl)-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-(2-amino-3,5-difluorophenyl)-2,3-dihydroxypropanoate (CID 171866176) is ethyl 3-(2-amino-3,5-difluorophenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-(2-amino-3,5-difluorophenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-(2-amino-3,5-difluorophenyl)-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1cc(F)cc(F)c1N.
What is the InChIKey of ethyl 3-(2-amino-3,5-difluorophenyl)-2,3-dihydroxypropanoate?
The InChIKey is SXYFDPYKSUFRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO4/c1-2-18-11(17)10(16)9(15)6-3-5(12)4-7(13)8(6)14/h3-4,9-10,15-16H,2,14H2,1H3.
What are the key properties of ethyl 3-(2-amino-3,5-difluorophenyl)-2,3-dihydroxypropanoate?
ethyl 3-(2-amino-3,5-difluorophenyl)-2,3-dihydroxypropanoate has a molecular weight of 261.22 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-3,5-difluorophenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171866176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).