1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H15F3N2O3 — CID 63709786

IUPAC1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)n1C
InChIInChI=1S/C13H15F3N2O3/c1-8-3-4-9(17(8)2)10(19)18-6-5-12(7-18,11(20)21)13(14,15)16/h3-4H,5-7H2,1-2H3,(H,20,21)
InChIKeyKPCWRWRVAHUJJB-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.81
Rot. Bonds2

About 1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709786) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709786
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)n1C
InChIInChI=1S/C13H15F3N2O3/c1-8-3-4-9(17(8)2)10(19)18-6-5-12(7-18,11(20)21)13(14,15)16/h3-4H,5-7H2,1-2H3,(H,20,21)
InChIKeyKPCWRWRVAHUJJB-UHFFFAOYSA-N
XLogP1.81
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 49790692
1-{[1-(difluoromethyl)-5-methyl-1H-pyrrol-2-yl]carbonyl}-4-(2-pyrrolidin-1-ylethyl)piperidine
CID 118772149
4-{[1-(difluoromethyl)-5-methyl-1H-pyrrol-2-yl]carbonyl}-1-ethylpiperazin-2-one
CID 124216889
1-(Oxolan-3-ylmethyl)-5-(trifluoromethyl)pyrrole-2-carboxamide
CID 153969420
N,N,1-trimethyl-5-(trifluoromethyl)pyrrole-2-carboxamide
CID 166876451
1-(3-Methylpyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708339
1-(Pyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708514
1-(1-Ethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708693
1-(1H-pyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709599
1-(4-Chloro-1-methylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709601
1-(6-Methylpyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709959
1-(6-Chloropyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709966

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709786) is 1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1ccc(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)n1C.
What is the InChIKey of 1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KPCWRWRVAHUJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-8-3-4-9(17(8)2)10(19)18-6-5-12(7-18,11(20)21)13(14,15)16/h3-4H,5-7H2,1-2H3,(H,20,21).
What are the key properties of 1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 304.27 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethylpyrrole-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).