[(3R,6R)-3-(4,4,4-trifluorobutanoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate

C12H16F3NO4 — CID 91268014

IUPAC[(3R,6R)-3-(4,4,4-trifluorobutanoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C=C[C@@H](NC(=O)CCC(F)(F)F)CO1
InChIInChI=1S/C12H16F3NO4/c1-8(17)19-7-10-3-2-9(6-20-10)16-11(18)4-5-12(13,14)15/h2-3,9-10H,4-7H2,1H3,(H,16,18)/t9-,10-/m1/s1
InChIKeyNYZGZHSBQFYGNA-NXEZZACHSA-N
MW295.26 g/mol
LogP1.33
Rot. Bonds5

About [(3R,6R)-3-(4,4,4-trifluorobutanoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate

[(3R,6R)-3-(4,4,4-trifluorobutanoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 91268014) has the molecular formula C12H16F3NO4 and a molecular weight of 295.26 g/mol. Its IUPAC name is [(3R,6R)-3-(4,4,4-trifluorobutanoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-3-(4,4,4-trifluorobutanoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
PubChem CID91268014
Molecular FormulaC12H16F3NO4
Molecular Weight295.26 g/mol
Exact Mass295.10
IUPAC Name[(3R,6R)-3-(4,4,4-trifluorobutanoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C=C[C@@H](NC(=O)CCC(F)(F)F)CO1
InChIInChI=1S/C12H16F3NO4/c1-8(17)19-7-10-3-2-9(6-20-10)16-11(18)4-5-12(13,14)15/h2-3,9-10H,4-7H2,1H3,(H,16,18)/t9-,10-/m1/s1
InChIKeyNYZGZHSBQFYGNA-NXEZZACHSA-N
XLogP1.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R,6R)-3-(4,4,4-trifluorobutanoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate with MolForge

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Related Compounds

[(E)-hex-4-en-3-yl] 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 15223925
(3-acetamido-5-acetyloxy-3,6-dihydro-2H-pyran-6-yl)methyl acetate
CID 66806594
[(3R,6R)-3-(pent-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 90687448
[(3R,6R)-3-[(2-methoxyacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91245329
[(3R,6R)-3-[(2-cyclopropylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91297093
[(3R,6R)-3-(hex-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91426547

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3-(4,4,4-trifluorobutanoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [(3R,6R)-3-(4,4,4-trifluorobutanoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 91268014) is [(3R,6R)-3-(4,4,4-trifluorobutanoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-3-(4,4,4-trifluorobutanoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-3-(4,4,4-trifluorobutanoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate is CC(=O)OC[C@H]1C=C[C@@H](NC(=O)CCC(F)(F)F)CO1.
What is the InChIKey of [(3R,6R)-3-(4,4,4-trifluorobutanoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The InChIKey is NYZGZHSBQFYGNA-NXEZZACHSA-N. The full InChI is InChI=1S/C12H16F3NO4/c1-8(17)19-7-10-3-2-9(6-20-10)16-11(18)4-5-12(13,14)15/h2-3,9-10H,4-7H2,1H3,(H,16,18)/t9-,10-/m1/s1.
What are the key properties of [(3R,6R)-3-(4,4,4-trifluorobutanoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
[(3R,6R)-3-(4,4,4-trifluorobutanoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 295.26 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3-(4,4,4-trifluorobutanoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 91268014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).