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

C11H19F2NO4 — CID 91196214

IUPAC6-[[ethyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid
SMILESCCN(C)CC1OC(F)(C(=O)O)C(F)C(O)C1C
InChIInChI=1S/C11H19F2NO4/c1-4-14(3)5-7-6(2)8(15)9(12)11(13,18-7)10(16)17/h6-9,15H,4-5H2,1-3H3,(H,16,17)
InChIKeyXPEABNWPYCTLIJ-UHFFFAOYSA-N
MW267.27 g/mol
LogP0.42
Rot. Bonds4

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

6-[[ethyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid (PubChem CID 91196214) has the molecular formula C11H19F2NO4 and a molecular weight of 267.27 g/mol. Its IUPAC name is 6-[[ethyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[[ethyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid
PubChem CID91196214
Molecular FormulaC11H19F2NO4
Molecular Weight267.27 g/mol
Exact Mass267.13
IUPAC Name6-[[ethyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid
SMILESCCN(C)CC1OC(F)(C(=O)O)C(F)C(O)C1C
InChIInChI=1S/C11H19F2NO4/c1-4-14(3)5-7-6(2)8(15)9(12)11(13,18-7)10(16)17/h6-9,15H,4-5H2,1-3H3,(H,16,17)
InChIKeyXPEABNWPYCTLIJ-UHFFFAOYSA-N
XLogP0.42
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[Acetyl(ethyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid
CID 90785425
6-[[Acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid
CID 90963052
6-[(Dimethylamino)methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid
CID 91147990
Methyl 4-acetyloxy-6-(ethylaminomethyl)-2,3-difluoro-5-methyloxane-2-carboxylate
CID 91281118
Methyl 4-acetyloxy-6-(ethylaminomethyl)-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate
CID 91355447
6-(Diethylaminomethyl)-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid
CID 91540449
Methyl 6-(ethylaminomethyl)-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylate
CID 91547244

Frequently Asked Questions

What is the IUPAC name of 6-[[ethyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid?
The IUPAC name of 6-[[ethyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid (CID 91196214) is 6-[[ethyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid.
What is the SMILES notation for 6-[[ethyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid?
The canonical SMILES for 6-[[ethyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid is CCN(C)CC1OC(F)(C(=O)O)C(F)C(O)C1C.
What is the InChIKey of 6-[[ethyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid?
The InChIKey is XPEABNWPYCTLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO4/c1-4-14(3)5-7-6(2)8(15)9(12)11(13,18-7)10(16)17/h6-9,15H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 6-[[ethyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid?
6-[[ethyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid has a molecular weight of 267.27 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[ethyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid is sourced from PubChem (CID 91196214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).