2-(N-(3-ethoxy-3-oxopropyl)-2,3-difluoroanilino)acetic acid

C13H15F2NO4 — CID 23052753

IUPAC2-(N-(3-ethoxy-3-oxopropyl)-2,3-difluoroanilino)acetic acid
SMILESCCOC(=O)CCN(CC(=O)O)c1cccc(F)c1F
InChIInChI=1S/C13H15F2NO4/c1-2-20-12(19)6-7-16(8-11(17)18)10-5-3-4-9(14)13(10)15/h3-5H,2,6-8H2,1H3,(H,17,18)
InChIKeyWPYCTMFTBBLOQY-UHFFFAOYSA-N
MW287.26 g/mol
LogP1.81
Rot. Bonds7

About 2-(N-(3-ethoxy-3-oxopropyl)-2,3-difluoroanilino)acetic acid

2-(N-(3-ethoxy-3-oxopropyl)-2,3-difluoroanilino)acetic acid (PubChem CID 23052753) has the molecular formula C13H15F2NO4 and a molecular weight of 287.26 g/mol. Its IUPAC name is 2-(N-(3-ethoxy-3-oxopropyl)-2,3-difluoroanilino)acetic acid.

Molecular Properties

Compound Name2-(N-(3-ethoxy-3-oxopropyl)-2,3-difluoroanilino)acetic acid
PubChem CID23052753
Molecular FormulaC13H15F2NO4
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Name2-(N-(3-ethoxy-3-oxopropyl)-2,3-difluoroanilino)acetic acid
SMILESCCOC(=O)CCN(CC(=O)O)c1cccc(F)c1F
InChIInChI=1S/C13H15F2NO4/c1-2-20-12(19)6-7-16(8-11(17)18)10-5-3-4-9(14)13(10)15/h3-5H,2,6-8H2,1H3,(H,17,18)
InChIKeyWPYCTMFTBBLOQY-UHFFFAOYSA-N
XLogP1.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23053026
2-(3-chloro-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23052891
ethyl 3-[(2,3-difluorophenyl)methyl-methylamino]propanoate
CID 62012016
2-(N-(3-ethoxy-3-oxopropyl)-3,4-dimethylanilino)acetic acid
CID 23053111
2-(3,4-dibromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23053150
ethyl 3-[(2-fluoro-6-hydroxybenzoyl)-methylamino]propanoate
CID 104917099
2-(3,4,5-tribromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23052904
3-[N-(carboxymethyl)-2,6-difluoroanilino]propanoic acid
CID 82317064
ethyl 3-[(2-chloro-3-fluorobenzoyl)-methylamino]propanoate
CID 79035694
2-(3-fluoro-2-nitro-N-propylanilino)acetic acid
CID 61008653
2-(2,3-dimethyl-N-propylanilino)acetic acid
CID 83560260
2-(2-methyl-N-propylanilino)acetic acid
CID 83559835

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-ethoxy-3-oxopropyl)-2,3-difluoroanilino)acetic acid?
The IUPAC name of 2-(N-(3-ethoxy-3-oxopropyl)-2,3-difluoroanilino)acetic acid (CID 23052753) is 2-(N-(3-ethoxy-3-oxopropyl)-2,3-difluoroanilino)acetic acid.
What is the SMILES notation for 2-(N-(3-ethoxy-3-oxopropyl)-2,3-difluoroanilino)acetic acid?
The canonical SMILES for 2-(N-(3-ethoxy-3-oxopropyl)-2,3-difluoroanilino)acetic acid is CCOC(=O)CCN(CC(=O)O)c1cccc(F)c1F.
What is the InChIKey of 2-(N-(3-ethoxy-3-oxopropyl)-2,3-difluoroanilino)acetic acid?
The InChIKey is WPYCTMFTBBLOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4/c1-2-20-12(19)6-7-16(8-11(17)18)10-5-3-4-9(14)13(10)15/h3-5H,2,6-8H2,1H3,(H,17,18).
What are the key properties of 2-(N-(3-ethoxy-3-oxopropyl)-2,3-difluoroanilino)acetic acid?
2-(N-(3-ethoxy-3-oxopropyl)-2,3-difluoroanilino)acetic acid has a molecular weight of 287.26 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3-ethoxy-3-oxopropyl)-2,3-difluoroanilino)acetic acid is sourced from PubChem (CID 23052753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).