1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid

C13H12F3NO3 — CID 63007152

IUPAC1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C13H12F3NO3/c14-13(15,16)10-3-1-8(2-4-10)11(18)17-6-5-9(7-17)12(19)20/h1-4,9H,5-7H2,(H,19,20)
InChIKeyCIMCQQJDOXKUNS-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.25
Rot. Bonds2

About 1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid

1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63007152) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID63007152
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C13H12F3NO3/c14-13(15,16)10-3-1-8(2-4-10)11(18)17-6-5-9(7-17)12(19)20/h1-4,9H,5-7H2,(H,19,20)
InChIKeyCIMCQQJDOXKUNS-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

(3S)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 124610315
1-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126767347
azepan-1-yl-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 55408385
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
[(3R)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119409702
(3S)-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 124703559
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671
[(3S)-3-hydroxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93032469
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 106671798
cyclohexyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 55486099
1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 43080840
[3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 114801098

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid (CID 63007152) is 1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CIMCQQJDOXKUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c14-13(15,16)10-3-1-8(2-4-10)11(18)17-6-5-9(7-17)12(19)20/h1-4,9H,5-7H2,(H,19,20).
What are the key properties of 1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid?
1-[4-(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-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63007152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).