ethyl 3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropanoate

C11H13F2NO4 — CID 171866170

IUPACethyl 3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1c(F)ccc(N)c1F
InChIInChI=1S/C11H13F2NO4/c1-2-18-11(17)10(16)9(15)7-5(12)3-4-6(14)8(7)13/h3-4,9-10,15-16H,2,14H2,1H3
InChIKeyWGVMNYACYYEKEX-UHFFFAOYSA-N
MW261.22 g/mol
LogP0.50
Rot. Bonds4

About ethyl 3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropanoate

ethyl 3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropanoate (PubChem CID 171866170) has the molecular formula C11H13F2NO4 and a molecular weight of 261.22 g/mol. Its IUPAC name is ethyl 3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropanoate
PubChem CID171866170
Molecular FormulaC11H13F2NO4
Molecular Weight261.22 g/mol
Exact Mass261.08
IUPAC Nameethyl 3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1c(F)ccc(N)c1F
InChIInChI=1S/C11H13F2NO4/c1-2-18-11(17)10(16)9(15)7-5(12)3-4-6(14)8(7)13/h3-4,9-10,15-16H,2,14H2,1H3
InChIKeyWGVMNYACYYEKEX-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

methyl 2,3-dihydroxy-3-(2,3,6-trifluorophenyl)propanoate
CID 171863882
ethyl 3-[2-(difluoromethoxy)-6-fluorophenyl]-2,3-dihydroxypropanoate
CID 171866686
ethyl (2S,3R)-3-(7-fluoro-2-methoxyquinolin-8-yl)-2,3-dihydroxypropanoate
CID 68630515
S-[3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822000
1-(3-amino-2,6-difluorophenyl)propane-1,2,3-triol
CID 170817924
ethyl 2-(2,6-difluoro-3-methoxyphenyl)-2-hydroxyacetate
CID 117367196
ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865814
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
1-(3-amino-2,6-difluorophenyl)-3-sulfanylpropane-1,2-diol
CID 170819942
4-amino-1-(3-amino-2,6-difluorophenyl)butane-1,2-diol
CID 171881323
ethyl 3-amino-2,6-difluorobenzoate
CID 23137423
ethyl 3-(3-amino-6-methyl-2-pyridinyl)-2,3-dihydroxypropanoate
CID 171865781

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropanoate (CID 171866170) is ethyl 3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1c(F)ccc(N)c1F.
What is the InChIKey of ethyl 3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropanoate?
The InChIKey is WGVMNYACYYEKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO4/c1-2-18-11(17)10(16)9(15)7-5(12)3-4-6(14)8(7)13/h3-4,9-10,15-16H,2,14H2,1H3.
What are the key properties of ethyl 3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropanoate?
ethyl 3-(3-amino-2,6-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-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171866170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).