1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

C15H18F3NO3 — CID 128985487

IUPAC1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCO[C@H]1C[C@@H](CO)N(C(=O)Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H18F3NO3/c1-22-13-7-12(9-20)19(8-13)14(21)6-10-3-2-4-11(5-10)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3/t12-,13-/m0/s1
InChIKeyWUOFAAIFMWAGGW-STQMWFEESA-N
MW317.31 g/mol
LogP1.86
Rot. Bonds4

About 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 128985487) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID128985487
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCO[C@H]1C[C@@H](CO)N(C(=O)Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H18F3NO3/c1-22-13-7-12(9-20)19(8-13)14(21)6-10-3-2-4-11(5-10)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3/t12-,13-/m0/s1
InChIKeyWUOFAAIFMWAGGW-STQMWFEESA-N
XLogP1.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 91773729
2-(2,4-difluorophenyl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone
CID 128984802
1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-phenylmethoxypropan-1-one
CID 128984916
2-(4-benzylpiperazin-1-yl)-1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone
CID 128985159
1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 128984922
6-methyl-1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 122083935
1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 128984890
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 70787444
1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 128984367
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
3-(furan-3-yl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propan-1-one
CID 128984820
methyl (2S,4R)-4-methoxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylate
CID 100704929

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 128985487) is 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is CO[C@H]1C[C@@H](CO)N(C(=O)Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is WUOFAAIFMWAGGW-STQMWFEESA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-22-13-7-12(9-20)19(8-13)14(21)6-10-3-2-4-11(5-10)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3/t12-,13-/m0/s1.
What are the key properties of 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 317.31 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 128985487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).