1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one

C15H18F3NO2 — CID 111561047

IUPAC1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(Cc1cccc(C(F)(F)F)c1)C(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C15H18F3NO2/c1-10(14(21)19-6-5-13(20)9-19)7-11-3-2-4-12(8-11)15(16,17)18/h2-4,8,10,13,20H,5-7,9H2,1H3/t10?,13-/m1/s1
InChIKeyHANUGANKOUYUOQ-JLOHTSLTSA-N
MW301.31 g/mol
LogP2.48
Rot. Bonds3

About 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one

1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 111561047) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
PubChem CID111561047
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(Cc1cccc(C(F)(F)F)c1)C(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C15H18F3NO2/c1-10(14(21)19-6-5-13(20)9-19)7-11-3-2-4-12(8-11)15(16,17)18/h2-4,8,10,13,20H,5-7,9H2,1H3/t10?,13-/m1/s1
InChIKeyHANUGANKOUYUOQ-JLOHTSLTSA-N
XLogP2.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[(2R)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 124692978
(2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 124593410
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 119662270
1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119355623
3-fluoro-1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 119258373
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 120803857
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 119484156
2-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 119649404
1-(4-hydroxypiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one
CID 111969635
3-(2-fluorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 71857988
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 119410179
tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate
CID 71260737

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one (CID 111561047) is 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one is CC(Cc1cccc(C(F)(F)F)c1)C(=O)N1CC[C@@H](O)C1.
What is the InChIKey of 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is HANUGANKOUYUOQ-JLOHTSLTSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-10(14(21)19-6-5-13(20)9-19)7-11-3-2-4-12(8-11)15(16,17)18/h2-4,8,10,13,20H,5-7,9H2,1H3/t10?,13-/m1/s1.
What are the key properties of 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one?
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 301.31 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 111561047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).