[(2S,3S,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate

C12H16F3NO5 — CID 10448151

IUPAC[(2S,3S,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](NC(=O)C(F)(F)F)C[C@H](CC=O)O[C@H]1C
InChIInChI=1S/C12H16F3NO5/c1-6-10(21-7(2)18)9(5-8(20-6)3-4-17)16-11(19)12(13,14)15/h4,6,8-10H,3,5H2,1-2H3,(H,16,19)/t6-,8-,9-,10+/m0/s1
InChIKeyHNNHINLIBLECDX-MIBSWOBISA-N
MW311.26 g/mol
LogP0.73
Rot. Bonds4

About [(2S,3S,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate

[(2S,3S,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate (PubChem CID 10448151) has the molecular formula C12H16F3NO5 and a molecular weight of 311.26 g/mol. Its IUPAC name is [(2S,3S,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
PubChem CID10448151
Molecular FormulaC12H16F3NO5
Molecular Weight311.26 g/mol
Exact Mass311.10
IUPAC Name[(2S,3S,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](NC(=O)C(F)(F)F)C[C@H](CC=O)O[C@H]1C
InChIInChI=1S/C12H16F3NO5/c1-6-10(21-7(2)18)9(5-8(20-6)3-4-17)16-11(19)12(13,14)15/h4,6,8-10H,3,5H2,1-2H3,(H,16,19)/t6-,8-,9-,10+/m0/s1
InChIKeyHNNHINLIBLECDX-MIBSWOBISA-N
XLogP0.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S,6S)-2-methyl-6-[(2E)-penta-2,4-dienyl]-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 10337017
[(2S,3R,4R,6S)-6-hydroxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 15143831
[(2R,3R,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 4-nitrobenzoate
CID 88671305
[(2S,3S,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 102013077
2,2,2-trifluoro-N-[(2S,3S,4S,6S)-3-hydroxy-2-methyl-6-[(2E)-penta-2,4-dienyl]oxan-4-yl]acetamide
CID 88671422
2,2,2-trifluoro-N-[(2R,3R,4S,6S)-3-hydroxy-2-methyl-6-[(2E)-penta-2,4-dienyl]oxan-4-yl]acetamide
CID 88671424
2-[(5R)-4,5-dihydroxy-6-methyloxan-2-yl]acetaldehyde
CID 142172480
[(2R,3S,4R,5R,6S)-2,3,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl] acetate
CID 97302312
[3,4-diacetyloxy-6-fluoro-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 4119878
N-(6-aminooxy-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroacetamide
CID 162576238
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 10623108
[(3S,4R)-3,4,6-triacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 89000497

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate (CID 10448151) is [(2S,3S,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](NC(=O)C(F)(F)F)C[C@H](CC=O)O[C@H]1C.
What is the InChIKey of [(2S,3S,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The InChIKey is HNNHINLIBLECDX-MIBSWOBISA-N. The full InChI is InChI=1S/C12H16F3NO5/c1-6-10(21-7(2)18)9(5-8(20-6)3-4-17)16-11(19)12(13,14)15/h4,6,8-10H,3,5H2,1-2H3,(H,16,19)/t6-,8-,9-,10+/m0/s1.
What are the key properties of [(2S,3S,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
[(2S,3S,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate has a molecular weight of 311.26 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,6R)-2-methyl-6-(2-oxoethyl)-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate is sourced from PubChem (CID 10448151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).