[(2R,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl] acetate

C15H14F3NO3 — CID 45277166

IUPAC[(2R,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl] acetate
SMILESCC(=O)O[C@H]1C=CCN(C(=O)C(F)(F)F)[C@@H]1c1ccccc1
InChIInChI=1S/C15H14F3NO3/c1-10(20)22-12-8-5-9-19(14(21)15(16,17)18)13(12)11-6-3-2-4-7-11/h2-8,12-13H,9H2,1H3/t12-,13+/m0/s1
InChIKeyUUWIUHICRAEPGU-QWHCGFSZSA-N
MW313.28 g/mol
LogP2.62
Rot. Bonds2

About [(2R,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl] acetate

[(2R,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl] acetate (PubChem CID 45277166) has the molecular formula C15H14F3NO3 and a molecular weight of 313.28 g/mol. Its IUPAC name is [(2R,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl] acetate
PubChem CID45277166
Molecular FormulaC15H14F3NO3
Molecular Weight313.28 g/mol
Exact Mass313.09
IUPAC Name[(2R,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl] acetate
SMILESCC(=O)O[C@H]1C=CCN(C(=O)C(F)(F)F)[C@@H]1c1ccccc1
InChIInChI=1S/C15H14F3NO3/c1-10(20)22-12-8-5-9-19(14(21)15(16,17)18)13(12)11-6-3-2-4-7-11/h2-8,12-13H,9H2,1H3/t12-,13+/m0/s1
InChIKeyUUWIUHICRAEPGU-QWHCGFSZSA-N
XLogP2.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl] acetate?
The IUPAC name of [(2R,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl] acetate (CID 45277166) is [(2R,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl] acetate?
The canonical SMILES for [(2R,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl] acetate is CC(=O)O[C@H]1C=CCN(C(=O)C(F)(F)F)[C@@H]1c1ccccc1.
What is the InChIKey of [(2R,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl] acetate?
The InChIKey is UUWIUHICRAEPGU-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H14F3NO3/c1-10(20)22-12-8-5-9-19(14(21)15(16,17)18)13(12)11-6-3-2-4-7-11/h2-8,12-13H,9H2,1H3/t12-,13+/m0/s1.
What are the key properties of [(2R,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl] acetate?
[(2R,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl] acetate has a molecular weight of 313.28 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-phenyl-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridin-3-yl] acetate is sourced from PubChem (CID 45277166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).