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

C15H18F3NO4 — CID 138027054

IUPAC1-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESCOC(C(=O)N1C[C@@H](O)C[C@H]1CO)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H18F3NO4/c1-23-13(11-4-2-3-5-12(11)15(16,17)18)14(22)19-7-10(21)6-9(19)8-20/h2-5,9-10,13,20-21H,6-8H2,1H3/t9-,10-,13?/m0/s1
InChIKeyFTLGGHCUBHVQBJ-UCBNGSGESA-N
MW333.31 g/mol
LogP1.35
Rot. Bonds4

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

1-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone (PubChem CID 138027054) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is 1-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone
PubChem CID138027054
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Name1-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESCOC(C(=O)N1C[C@@H](O)C[C@H]1CO)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H18F3NO4/c1-23-13(11-4-2-3-5-12(11)15(16,17)18)14(22)19-7-10(21)6-9(19)8-20/h2-5,9-10,13,20-21H,6-8H2,1H3/t9-,10-,13?/m0/s1
InChIKeyFTLGGHCUBHVQBJ-UCBNGSGESA-N
XLogP1.35
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone
CID 164641226
1-(6,7-dihydro-5H-tetrazolo[1,5-a]pyrimidin-4-yl)-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone
CID 138051228
2-hydroxy-1-[(2R,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
CID 129480071
2-hydroxy-1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
CID 129480068
methyl 4-hydroxy-1-(2-methoxy-2-phenylacetyl)pyrrolidine-2-carboxylate
CID 115971364
2-methoxy-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 138027459
1-[2-(hydroxymethyl)-4-methylazetidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 155958355
2-methoxy-N-(pyrimidin-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]acetamide
CID 136564651
(3S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 124779347
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 62099075
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
2-methoxy-N-(2-methylpyrimidin-5-yl)-2-[2-(trifluoromethyl)phenyl]acetamide
CID 138025671

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone (CID 138027054) is 1-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone is COC(C(=O)N1C[C@@H](O)C[C@H]1CO)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is FTLGGHCUBHVQBJ-UCBNGSGESA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-23-13(11-4-2-3-5-12(11)15(16,17)18)14(22)19-7-10(21)6-9(19)8-20/h2-5,9-10,13,20-21H,6-8H2,1H3/t9-,10-,13?/m0/s1.
What are the key properties of 1-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone?
1-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 333.31 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 138027054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).