2-hydroxy-1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone

C13H14F3NO3 — CID 129480068

IUPAC2-hydroxy-1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
SMILESO=C(CO)N1C[C@@H](O)C[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)10-4-2-1-3-9(10)11-5-8(19)6-17(11)12(20)7-18/h1-4,8,11,18-19H,5-7H2/t8-,11+/m0/s1
InChIKeySQJJDXIYYKNCHK-GZMMTYOYSA-N
MW289.25 g/mol
LogP1.33
Rot. Bonds2

About 2-hydroxy-1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone

2-hydroxy-1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone (PubChem CID 129480068) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-hydroxy-1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
PubChem CID129480068
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name2-hydroxy-1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
SMILESO=C(CO)N1C[C@@H](O)C[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)10-4-2-1-3-9(10)11-5-8(19)6-17(11)12(20)7-18/h1-4,8,11,18-19H,5-7H2/t8-,11+/m0/s1
InChIKeySQJJDXIYYKNCHK-GZMMTYOYSA-N
XLogP1.33
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone (CID 129480068) is 2-hydroxy-1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone is O=C(CO)N1C[C@@H](O)C[C@@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of 2-hydroxy-1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone?
The InChIKey is SQJJDXIYYKNCHK-GZMMTYOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c14-13(15,16)10-4-2-1-3-9(10)11-5-8(19)6-17(11)12(20)7-18/h1-4,8,11,18-19H,5-7H2/t8-,11+/m0/s1.
What are the key properties of 2-hydroxy-1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone?
2-hydroxy-1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone has a molecular weight of 289.25 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 129480068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).