3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one

C13H15F3N2O3 — CID 72930900

IUPAC3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one
SMILESC[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)[nH]c2=O)C[C@]1(C)O
InChIInChI=1S/C13H15F3N2O3/c1-7-5-18(6-12(7,2)21)11(20)8-3-4-9(13(14,15)16)17-10(8)19/h3-4,7,21H,5-6H2,1-2H3,(H,17,19)/t7-,12+/m1/s1
InChIKeyVWELPJZLPTVISN-KRTXAFLBSA-N
MW304.27 g/mol
LogP1.24
Rot. Bonds1

About 3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one

3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 72930900) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID72930900
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one
SMILESC[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)[nH]c2=O)C[C@]1(C)O
InChIInChI=1S/C13H15F3N2O3/c1-7-5-18(6-12(7,2)21)11(20)8-3-4-9(13(14,15)16)17-10(8)19/h3-4,7,21H,5-6H2,1-2H3,(H,17,19)/t7-,12+/m1/s1
InChIKeyVWELPJZLPTVISN-KRTXAFLBSA-N
XLogP1.24
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one (CID 72930900) is 3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one is C[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)[nH]c2=O)C[C@]1(C)O.
What is the InChIKey of 3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is VWELPJZLPTVISN-KRTXAFLBSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-7-5-18(6-12(7,2)21)11(20)8-3-4-9(13(14,15)16)17-10(8)19/h3-4,7,21H,5-6H2,1-2H3,(H,17,19)/t7-,12+/m1/s1.
What are the key properties of 3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one?
3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 304.27 g/mol, XLogP of 1.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-6-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 72930900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).