1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid

C13H12F3NO3 — CID 63006620

IUPAC1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C13H12F3NO3/c14-13(15,16)10-4-2-1-3-9(10)11(18)17-6-5-8(7-17)12(19)20/h1-4,8H,5-7H2,(H,19,20)
InChIKeyWLSMMLROZVEJRH-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.25
Rot. Bonds2

About 1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid

1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63006620) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID63006620
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C13H12F3NO3/c14-13(15,16)10-4-2-1-3-9(10)11(18)17-6-5-8(7-17)12(19)20/h1-4,8H,5-7H2,(H,19,20)
InChIKeyWLSMMLROZVEJRH-UHFFFAOYSA-N
XLogP2.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 51518671
(4-chloropiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 63391010
(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129368662
(2S)-4-[2-(trifluoromethyl)benzoyl]piperazine-2-carboxylic acid
CID 95545201
[(3R)-3-aminopyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119410283
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 172646296
1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid
CID 22322640
1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119353894
(4-aminopiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 86276608
methyl (3R)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylate
CID 97355286
1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030779
[4-(1-chloroethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 106838854

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid (CID 63006620) is 1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)c2ccccc2C(F)(F)F)C1.
What is the InChIKey of 1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WLSMMLROZVEJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c14-13(15,16)10-4-2-1-3-9(10)11(18)17-6-5-8(7-17)12(19)20/h1-4,8H,5-7H2,(H,19,20).
What are the key properties of 1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid?
1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 287.24 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63006620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).