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

C16H18F3NO3 — CID 119355623

IUPAC1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(Cc1cccc(C(F)(F)F)c1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C16H18F3NO3/c1-10(14(21)20-7-3-6-13(20)15(22)23)8-11-4-2-5-12(9-11)16(17,18)19/h2,4-5,9-10,13H,3,6-8H2,1H3,(H,22,23)
InChIKeyPBZPLYUUDXXZLP-UHFFFAOYSA-N
MW329.32 g/mol
LogP2.96
Rot. Bonds4

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

1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119355623) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is 1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID119355623
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(Cc1cccc(C(F)(F)F)c1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C16H18F3NO3/c1-10(14(21)20-7-3-6-13(20)15(22)23)8-11-4-2-5-12(9-11)16(17,18)19/h2,4-5,9-10,13H,3,6-8H2,1H3,(H,22,23)
InChIKeyPBZPLYUUDXXZLP-UHFFFAOYSA-N
XLogP2.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 119649404
(2R)-1-[(2R)-2-methyl-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 59901710
(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
(2S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 67172686
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 111561047
3-amino-N-[[1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-2-yl]methyl]propanamide
CID 120579027
1-[3-(trifluoromethyl)benzoyl]piperidine-2-carboxylic acid
CID 43079381
3-fluoro-1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 119258373
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116
1-[3-(2-fluorophenyl)-2-methylpropanoyl]piperidine-2-carboxylic acid
CID 119176277
(2S)-1-(5-amino-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 70520069

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid (CID 119355623) is 1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid is CC(Cc1cccc(C(F)(F)F)c1)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PBZPLYUUDXXZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-10(14(21)20-7-3-6-13(20)15(22)23)8-11-4-2-5-12(9-11)16(17,18)19/h2,4-5,9-10,13H,3,6-8H2,1H3,(H,22,23).
What are the key properties of 1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid?
1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 329.32 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119355623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).