2-methyl-1-(2,4,6-trifluorobenzoyl)pyrrolidine-3-carboxylic acid

C13H12F3NO3 — CID 79363624

IUPAC2-methyl-1-(2,4,6-trifluorobenzoyl)pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C13H12F3NO3/c1-6-8(13(19)20)2-3-17(6)12(18)11-9(15)4-7(14)5-10(11)16/h4-6,8H,2-3H2,1H3,(H,19,20)
InChIKeyFMWOHNFRSMPIPX-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.04
Rot. Bonds2

About 2-methyl-1-(2,4,6-trifluorobenzoyl)pyrrolidine-3-carboxylic acid

2-methyl-1-(2,4,6-trifluorobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 79363624) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 2-methyl-1-(2,4,6-trifluorobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(2,4,6-trifluorobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID79363624
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name2-methyl-1-(2,4,6-trifluorobenzoyl)pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C13H12F3NO3/c1-6-8(13(19)20)2-3-17(6)12(18)11-9(15)4-7(14)5-10(11)16/h4-6,8H,2-3H2,1H3,(H,19,20)
InChIKeyFMWOHNFRSMPIPX-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 103441080
(2R,3S)-2-methylpyrrolidine-1,3-dicarboxylic acid
CID 137367540
1-(2-fluoro-5-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79372033
(2R,3R)-1-(2-bromo-5-fluorobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115089
1-(4-chloro-2-hydroxybenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79364519
1-(3,4-dichlorobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79364499
[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 103352282
1-[2-(dimethylamino)pyridine-4-carbonyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79364373
1-[(3-fluorophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79363795
1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79363706
1-(2,3-dihydro-1H-indene-5-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79363618
4-hydroxy-1-(2,4,6-trifluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 65101284

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2,4,6-trifluorobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-(2,4,6-trifluorobenzoyl)pyrrolidine-3-carboxylic acid (CID 79363624) is 2-methyl-1-(2,4,6-trifluorobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(2,4,6-trifluorobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-(2,4,6-trifluorobenzoyl)pyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of 2-methyl-1-(2,4,6-trifluorobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FMWOHNFRSMPIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-6-8(13(19)20)2-3-17(6)12(18)11-9(15)4-7(14)5-10(11)16/h4-6,8H,2-3H2,1H3,(H,19,20).
What are the key properties of 2-methyl-1-(2,4,6-trifluorobenzoyl)pyrrolidine-3-carboxylic acid?
2-methyl-1-(2,4,6-trifluorobenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 287.24 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2,4,6-trifluorobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79363624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).