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

C11H17F2NO5 — CID 90963052

IUPAC6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid
SMILESCC(=O)N(C)CC1OC(F)(C(=O)O)C(F)C(O)C1C
InChIInChI=1S/C11H17F2NO5/c1-5-7(4-14(3)6(2)15)19-11(13,10(17)18)9(12)8(5)16/h5,7-9,16H,4H2,1-3H3,(H,17,18)
InChIKeyVBBYWUXYGGQZJE-UHFFFAOYSA-N
MW281.25 g/mol
LogP-0.05
Rot. Bonds3

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

6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid (PubChem CID 90963052) has the molecular formula C11H17F2NO5 and a molecular weight of 281.25 g/mol. Its IUPAC name is 6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid
PubChem CID90963052
Molecular FormulaC11H17F2NO5
Molecular Weight281.25 g/mol
Exact Mass281.11
IUPAC Name6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid
SMILESCC(=O)N(C)CC1OC(F)(C(=O)O)C(F)C(O)C1C
InChIInChI=1S/C11H17F2NO5/c1-5-7(4-14(3)6(2)15)19-11(13,10(17)18)9(12)8(5)16/h5,7-9,16H,4H2,1-3H3,(H,17,18)
InChIKeyVBBYWUXYGGQZJE-UHFFFAOYSA-N
XLogP-0.05
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

[2-Oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate
CID 71887970
(2R,4R,5R,6S)-6-[[(2-fluoroacetyl)amino]methyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59036410
(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carboxylic acid
CID 59036431
(2S,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carboxylic acid
CID 59036463
6-[[Acetyl(ethyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid
CID 90785425
6-[(Dimethylamino)methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid
CID 91147990
6-[[Ethyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid
CID 91196214
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
(6R)-6-(dipropylcarbamoyl)-2,4-dihydroxyoxane-2-carboxylic acid
CID 102294313
(6R)-2,4-dihydroxy-6-[methyl(propyl)carbamoyl]oxane-2-carboxylic acid
CID 102294316
(6R)-6-(diethylcarbamoyl)-2,4-dihydroxyoxane-2-carboxylic acid
CID 102294318

Frequently Asked Questions

What is the IUPAC name of 6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid?
The IUPAC name of 6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid (CID 90963052) is 6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid.
What is the SMILES notation for 6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid?
The canonical SMILES for 6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid is CC(=O)N(C)CC1OC(F)(C(=O)O)C(F)C(O)C1C.
What is the InChIKey of 6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid?
The InChIKey is VBBYWUXYGGQZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO5/c1-5-7(4-14(3)6(2)15)19-11(13,10(17)18)9(12)8(5)16/h5,7-9,16H,4H2,1-3H3,(H,17,18).
What are the key properties of 6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid?
6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid has a molecular weight of 281.25 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[acetyl(methyl)amino]methyl]-2,3-difluoro-4-hydroxy-5-methyloxane-2-carboxylic acid is sourced from PubChem (CID 90963052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).