1-(3-methylpyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H13F3N2O3 — CID 63708339

IUPAC1-(3-methylpyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cccnc1C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H13F3N2O3/c1-8-3-2-5-17-9(8)10(19)18-6-4-12(7-18,11(20)21)13(14,15)16/h2-3,5H,4,6-7H2,1H3,(H,20,21)
InChIKeySZPSWLGVKFMXEK-UHFFFAOYSA-N
MW302.25 g/mol
LogP1.87
Rot. Bonds2

About 1-(3-methylpyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(3-methylpyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708339) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 1-(3-methylpyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylpyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708339
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name1-(3-methylpyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cccnc1C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H13F3N2O3/c1-8-3-2-5-17-9(8)10(19)18-6-4-12(7-18,11(20)21)13(14,15)16/h2-3,5H,4,6-7H2,1H3,(H,20,21)
InChIKeySZPSWLGVKFMXEK-UHFFFAOYSA-N
XLogP1.87
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Racemic-(4-(aminomethyl)pyridin-2-yl)(3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl)methanone hydrochloride
CID 122533904
7-(4-Fluorobenzyl)-2-(2-pyridinylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45213288
1-(Pyridine-2-carbonyl)piperidine-4-carboxylic acid
CID 16769423
1-(Pyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 16769943
6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
CID 68319232
3-Methyl-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 49790692
(3S*,4R*)-4-pyridin-4-yl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid
CID 70714000
(3S*,4S*)-4-propyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid
CID 70722101
(2S,3R)-2-(4-fluorophenyl)-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 92422687
[3-[[(4-Fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 118740285
{(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methylpyridin-2-yl)carbonyl]pyrrolidin-3-yl}methanol
CID 70722454
4-(Methoxymethyl)-1-(3-methylpyridine-2-carbonyl)pyrrolidine-3-carboxamide
CID 124052163

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-methylpyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708339) is 1-(3-methylpyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylpyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methylpyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1cccnc1C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(3-methylpyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SZPSWLGVKFMXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-8-3-2-5-17-9(8)10(19)18-6-4-12(7-18,11(20)21)13(14,15)16/h2-3,5H,4,6-7H2,1H3,(H,20,21).
What are the key properties of 1-(3-methylpyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(3-methylpyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 302.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).