ethyl 3-(2,4-difluorophenyl)-2-formamido-3-hydroxypropanoate

C12H13F2NO4 — CID 66205926

IUPACethyl 3-(2,4-difluorophenyl)-2-formamido-3-hydroxypropanoate
SMILESCCOC(=O)C(NC=O)C(O)c1ccc(F)cc1F
InChIInChI=1S/C12H13F2NO4/c1-2-19-12(18)10(15-6-16)11(17)8-4-3-7(13)5-9(8)14/h3-6,10-11,17H,2H2,1H3,(H,15,16)
InChIKeyDBXGAAADLPBEAH-UHFFFAOYSA-N
MW273.24 g/mol
LogP0.68
Rot. Bonds6

About ethyl 3-(2,4-difluorophenyl)-2-formamido-3-hydroxypropanoate

ethyl 3-(2,4-difluorophenyl)-2-formamido-3-hydroxypropanoate (PubChem CID 66205926) has the molecular formula C12H13F2NO4 and a molecular weight of 273.24 g/mol. Its IUPAC name is ethyl 3-(2,4-difluorophenyl)-2-formamido-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(2,4-difluorophenyl)-2-formamido-3-hydroxypropanoate
PubChem CID66205926
Molecular FormulaC12H13F2NO4
Molecular Weight273.24 g/mol
Exact Mass273.08
IUPAC Nameethyl 3-(2,4-difluorophenyl)-2-formamido-3-hydroxypropanoate
SMILESCCOC(=O)C(NC=O)C(O)c1ccc(F)cc1F
InChIInChI=1S/C12H13F2NO4/c1-2-19-12(18)10(15-6-16)11(17)8-4-3-7(13)5-9(8)14/h3-6,10-11,17H,2H2,1H3,(H,15,16)
InChIKeyDBXGAAADLPBEAH-UHFFFAOYSA-N
XLogP0.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2,4-dimethylphenyl)-2-formamido-3-hydroxypropanoate
CID 66206133
ethyl 2-(2,4-difluorophenyl)-3-oxopropanoate
CID 21200441
ethyl 2-chloro-2-(2,4-difluorophenyl)acetate
CID 62224736
ethyl 3-(5-bromo-2-methoxyphenyl)-2-formamido-3-hydroxypropanoate
CID 66204297
ethyl N-[1-(2,4-difluorophenyl)ethyl]carbamate
CID 60638339
ethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate
CID 83043681
ethyl 2-formamido-3-hydroxy-3-pyridin-2-ylpropanoate
CID 66207149
ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate
CID 79366836
ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865814
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
1-(2,4-difluorophenyl)pentane-1,2-diol
CID 103455031
1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate
CID 170923141

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-difluorophenyl)-2-formamido-3-hydroxypropanoate?
The IUPAC name of ethyl 3-(2,4-difluorophenyl)-2-formamido-3-hydroxypropanoate (CID 66205926) is ethyl 3-(2,4-difluorophenyl)-2-formamido-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(2,4-difluorophenyl)-2-formamido-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-(2,4-difluorophenyl)-2-formamido-3-hydroxypropanoate is CCOC(=O)C(NC=O)C(O)c1ccc(F)cc1F.
What is the InChIKey of ethyl 3-(2,4-difluorophenyl)-2-formamido-3-hydroxypropanoate?
The InChIKey is DBXGAAADLPBEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4/c1-2-19-12(18)10(15-6-16)11(17)8-4-3-7(13)5-9(8)14/h3-6,10-11,17H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 3-(2,4-difluorophenyl)-2-formamido-3-hydroxypropanoate?
ethyl 3-(2,4-difluorophenyl)-2-formamido-3-hydroxypropanoate has a molecular weight of 273.24 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-difluorophenyl)-2-formamido-3-hydroxypropanoate is sourced from PubChem (CID 66205926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).