4-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid

C13H15F3N2O3 — CID 114608850

IUPAC4-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)c2cccn2CC(F)(F)F)CC1C(=O)O
InChIInChI=1S/C13H15F3N2O3/c1-8-5-18(6-9(8)12(20)21)11(19)10-3-2-4-17(10)7-13(14,15)16/h2-4,8-9H,5-7H2,1H3,(H,20,21)
InChIKeyJNVVZAYOBDPLGS-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.84
Rot. Bonds3

About 4-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid

4-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 114608850) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 4-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID114608850
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name4-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)c2cccn2CC(F)(F)F)CC1C(=O)O
InChIInChI=1S/C13H15F3N2O3/c1-8-5-18(6-9(8)12(20)21)11(19)10-3-2-4-17(10)7-13(14,15)16/h2-4,8-9H,5-7H2,1H3,(H,20,21)
InChIKeyJNVVZAYOBDPLGS-UHFFFAOYSA-N
XLogP1.84
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid (CID 114608850) is 4-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid is CC1CN(C(=O)c2cccn2CC(F)(F)F)CC1C(=O)O.
What is the InChIKey of 4-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JNVVZAYOBDPLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-8-5-18(6-9(8)12(20)21)11(19)10-3-2-4-17(10)7-13(14,15)16/h2-4,8-9H,5-7H2,1H3,(H,20,21).
What are the key properties of 4-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid?
4-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 304.27 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114608850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).