3-fluoro-1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid

C16H17F4NO3 — CID 119258373

IUPAC3-fluoro-1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(Cc1cccc(C(F)(F)F)c1)C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C16H17F4NO3/c1-10(7-11-3-2-4-12(8-11)16(18,19)20)13(22)21-6-5-15(17,9-21)14(23)24/h2-4,8,10H,5-7,9H2,1H3,(H,23,24)
InChIKeyOKEXTFTXCIAJOT-UHFFFAOYSA-N
MW347.31 g/mol
LogP2.91
Rot. Bonds4

About 3-fluoro-1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119258373) has the molecular formula C16H17F4NO3 and a molecular weight of 347.31 g/mol. Its IUPAC name is 3-fluoro-1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID119258373
Molecular FormulaC16H17F4NO3
Molecular Weight347.31 g/mol
Exact Mass347.11
IUPAC Name3-fluoro-1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(Cc1cccc(C(F)(F)F)c1)C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C16H17F4NO3/c1-10(7-11-3-2-4-12(8-11)16(18,19)20)13(22)21-6-5-15(17,9-21)14(23)24/h2-4,8,10H,5-7,9H2,1H3,(H,23,24)
InChIKeyOKEXTFTXCIAJOT-UHFFFAOYSA-N
XLogP2.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 120803857
(3R)-1-[(2R)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 124692978
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 111561047
(2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 124593410
1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119355623
3-fluoro-1-[2-(3-fluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119259491
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 119662270
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
(3S)-3-methyl-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124693043
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 63147825
2-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 119649404
1-[2-(4-bromophenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120529678

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid (CID 119258373) is 3-fluoro-1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid is CC(Cc1cccc(C(F)(F)F)c1)C(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is OKEXTFTXCIAJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4NO3/c1-10(7-11-3-2-4-12(8-11)16(18,19)20)13(22)21-6-5-15(17,9-21)14(23)24/h2-4,8,10H,5-7,9H2,1H3,(H,23,24).
What are the key properties of 3-fluoro-1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 347.31 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).