3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

C15H17F3N2O3 — CID 122085669

IUPAC3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2ccccc2CC(F)(F)F)C1
InChIInChI=1S/C15H17F3N2O3/c1-14(12(21)22)6-7-20(9-14)13(23)19-11-5-3-2-4-10(11)8-15(16,17)18/h2-5H,6-9H2,1H3,(H,19,23)(H,21,22)
InChIKeyZFIVCLZKNBNWDE-UHFFFAOYSA-N
MW330.31 g/mol
LogP3.12
Rot. Bonds3

About 3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122085669) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is 3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122085669
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Name3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2ccccc2CC(F)(F)F)C1
InChIInChI=1S/C15H17F3N2O3/c1-14(12(21)22)6-7-20(9-14)13(23)19-11-5-3-2-4-10(11)8-15(16,17)18/h2-5H,6-9H2,1H3,(H,19,23)(H,21,22)
InChIKeyZFIVCLZKNBNWDE-UHFFFAOYSA-N
XLogP3.12
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 107642319
2-[2-[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]phenyl]acetic acid
CID 103357280
1-[[2-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079908
3-methyl-1-[(2-piperidin-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122073838
1-[[2-(tert-butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079995
1-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075342
3-methyl-1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077733
1-[(2-ethyl-6-methylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63145953
3-methyl-1-[(2-thiophen-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075136
1-[[2-chloro-3-(difluoromethyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122089782
1-[(2-cyclopentylsulfanylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075784
4-N-benzyl-1-N-(2-ethylphenyl)-4-methylpiperidine-1,4-dicarboxamide
CID 52998895

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122085669) is 3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Nc2ccccc2CC(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZFIVCLZKNBNWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O3/c1-14(12(21)22)6-7-20(9-14)13(23)19-11-5-3-2-4-10(11)8-15(16,17)18/h2-5H,6-9H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 330.31 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122085669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).