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

C13H12F3NO3 — CID 79749422

IUPAC2-methyl-1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H12F3NO3/c1-13(12(19)20)5-2-6-17(13)11(18)7-3-4-8(14)10(16)9(7)15/h3-4H,2,5-6H2,1H3,(H,19,20)
InChIKeyNWCVAXWSONRUFM-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.18
Rot. Bonds2

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

2-methyl-1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 79749422) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 2-methyl-1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID79749422
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name2-methyl-1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H12F3NO3/c1-13(12(19)20)5-2-6-17(13)11(18)7-3-4-8(14)10(16)9(7)15/h3-4H,2,5-6H2,1H3,(H,19,20)
InChIKeyNWCVAXWSONRUFM-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-(2,3,4-trifluorobenzoyl)piperidine-3-carboxylic acid
CID 79757244
1-(2-bromo-6-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 114558542
2-methyl-1-(2,4,6-trifluorobenzoyl)piperidine-2-carboxylic acid
CID 104595393
1-(4-bromo-2-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 115368656
1-(5-amino-2-bromobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 115297368
(2S)-1-(5-hydroxy-2-methylpyridine-4-carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 121496676
1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 18925481
1-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]-2-methylpyrrolidine-2-carboxylic acid
CID 122108920
1-(2-methoxy-5-methylbenzoyl)-2-methylpiperidine-2-carboxylic acid
CID 104595293
1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 113396644
1-(1H-indole-7-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104594600
1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 107576434

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-methyl-1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylic acid (CID 79749422) is 2-methyl-1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCCN1C(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 2-methyl-1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is NWCVAXWSONRUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-13(12(19)20)5-2-6-17(13)11(18)7-3-4-8(14)10(16)9(7)15/h3-4H,2,5-6H2,1H3,(H,19,20).
What are the key properties of 2-methyl-1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylic acid?
2-methyl-1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 287.24 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79749422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).