3-methyl-1-(3,4,5-trifluorobenzoyl)pyrrolidine-2-carboxylic acid

C13H12F3NO3 — CID 102775425

IUPAC3-methyl-1-(3,4,5-trifluorobenzoyl)pyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)c2cc(F)c(F)c(F)c2)C1C(=O)O
InChIInChI=1S/C13H12F3NO3/c1-6-2-3-17(11(6)13(19)20)12(18)7-4-8(14)10(16)9(15)5-7/h4-6,11H,2-3H2,1H3,(H,19,20)
InChIKeyLNGNCDAGNVOSJD-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.04
Rot. Bonds2

About 3-methyl-1-(3,4,5-trifluorobenzoyl)pyrrolidine-2-carboxylic acid

3-methyl-1-(3,4,5-trifluorobenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 102775425) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 3-methyl-1-(3,4,5-trifluorobenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(3,4,5-trifluorobenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID102775425
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name3-methyl-1-(3,4,5-trifluorobenzoyl)pyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)c2cc(F)c(F)c(F)c2)C1C(=O)O
InChIInChI=1S/C13H12F3NO3/c1-6-2-3-17(11(6)13(19)20)12(18)7-4-8(14)10(16)9(15)5-7/h4-6,11H,2-3H2,1H3,(H,19,20)
InChIKeyLNGNCDAGNVOSJD-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

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 102782533
1-(2-hydroxy-6-oxo-1H-pyridine-4-carbonyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776148
3-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 102775649
1-(2,3-dihydro-1H-indene-5-carbonyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102775363
1-(3-amino-4-methylbenzoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102780395
1-(4-fluoro-2-methylbenzoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102775873
3-methyl-1-(6-oxo-1H-pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 102775469
1-(2,4-dichlorobenzoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102775267
1-(2-chloro-4,5-difluorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069594
3-methyl-1-(2-oxo-1,3-dihydroindole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 102775453
1-(3-bromo-5-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107938401
3-methyl-1-(2-methylcyclopropanecarbonyl)pyrrolidine-2-carboxylic acid
CID 102775893

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3,4,5-trifluorobenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-(3,4,5-trifluorobenzoyl)pyrrolidine-2-carboxylic acid (CID 102775425) is 3-methyl-1-(3,4,5-trifluorobenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(3,4,5-trifluorobenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-(3,4,5-trifluorobenzoyl)pyrrolidine-2-carboxylic acid is CC1CCN(C(=O)c2cc(F)c(F)c(F)c2)C1C(=O)O.
What is the InChIKey of 3-methyl-1-(3,4,5-trifluorobenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is LNGNCDAGNVOSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-6-2-3-17(11(6)13(19)20)12(18)7-4-8(14)10(16)9(15)5-7/h4-6,11H,2-3H2,1H3,(H,19,20).
What are the key properties of 3-methyl-1-(3,4,5-trifluorobenzoyl)pyrrolidine-2-carboxylic acid?
3-methyl-1-(3,4,5-trifluorobenzoyl)pyrrolidine-2-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 3-methyl-1-(3,4,5-trifluorobenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102775425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).