6-[[acetyl(ethyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid

C12H19F2NO5 — CID 90785425

IUPAC6-[[acetyl(ethyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid
SMILESCCN(CC1OC(F)(C(=O)O)C(F)C(O)C1C)C(C)=O
InChIInChI=1S/C12H19F2NO5/c1-4-15(7(3)16)5-8-6(2)9(17)10(13)12(14,20-8)11(18)19/h6,8-10,17H,4-5H2,1-3H3,(H,18,19)
InChIKeyADSPTGFIQUQAAX-UHFFFAOYSA-N
MW295.28 g/mol
LogP0.34
Rot. Bonds4

About 6-[[acetyl(ethyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid

6-[[acetyl(ethyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid (PubChem CID 90785425) has the molecular formula C12H19F2NO5 and a molecular weight of 295.28 g/mol. Its IUPAC name is 6-[[acetyl(ethyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[[acetyl(ethyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid
PubChem CID90785425
Molecular FormulaC12H19F2NO5
Molecular Weight295.28 g/mol
Exact Mass295.12
IUPAC Name6-[[acetyl(ethyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid
SMILESCCN(CC1OC(F)(C(=O)O)C(F)C(O)C1C)C(C)=O
InChIInChI=1S/C12H19F2NO5/c1-4-15(7(3)16)5-8-6(2)9(17)10(13)12(14,20-8)11(18)19/h6,8-10,17H,4-5H2,1-3H3,(H,18,19)
InChIKeyADSPTGFIQUQAAX-UHFFFAOYSA-N
XLogP0.34
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[[acetyl(ethyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[acetyl(ethyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid?
The IUPAC name of 6-[[acetyl(ethyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid (CID 90785425) is 6-[[acetyl(ethyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid.
What is the SMILES notation for 6-[[acetyl(ethyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid?
The canonical SMILES for 6-[[acetyl(ethyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid is CCN(CC1OC(F)(C(=O)O)C(F)C(O)C1C)C(C)=O.
What is the InChIKey of 6-[[acetyl(ethyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid?
The InChIKey is ADSPTGFIQUQAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO5/c1-4-15(7(3)16)5-8-6(2)9(17)10(13)12(14,20-8)11(18)19/h6,8-10,17H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 6-[[acetyl(ethyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid?
6-[[acetyl(ethyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid has a molecular weight of 295.28 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[acetyl(ethyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid is sourced from PubChem (CID 90785425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).