3-methyl-1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

C16H19F3N2O4 — CID 122077733

IUPAC3-methyl-1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)N2CCC(C)(C(=O)O)C2)c(OCC(F)(F)F)c1
InChIInChI=1S/C16H19F3N2O4/c1-10-3-4-11(12(7-10)25-9-16(17,18)19)20-14(24)21-6-5-15(2,8-21)13(22)23/h3-4,7H,5-6,8-9H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyCAEXVTSRMPSIHR-UHFFFAOYSA-N
MW360.33 g/mol
LogP3.26
Rot. Bonds4

About 3-methyl-1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122077733) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is 3-methyl-1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122077733
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Name3-methyl-1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)N2CCC(C)(C(=O)O)C2)c(OCC(F)(F)F)c1
InChIInChI=1S/C16H19F3N2O4/c1-10-3-4-11(12(7-10)25-9-16(17,18)19)20-14(24)21-6-5-15(2,8-21)13(22)23/h3-4,7H,5-6,8-9H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyCAEXVTSRMPSIHR-UHFFFAOYSA-N
XLogP3.26
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-methyl-1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075342
3-methyl-1-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077719
3-methyl-1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122095076
3-methyl-1-[[2-propoxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074053
1-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122086236
1-[[2,4-bis(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122076306
3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085669
(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124697935
1-[[4-chloro-2-(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122089952
1-[(2,5-dimethylphenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63135826
1-[[5-fluoro-2-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079006
1-[2-(2-chloro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146259

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122077733) is 3-methyl-1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is Cc1ccc(NC(=O)N2CCC(C)(C(=O)O)C2)c(OCC(F)(F)F)c1.
What is the InChIKey of 3-methyl-1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CAEXVTSRMPSIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4/c1-10-3-4-11(12(7-10)25-9-16(17,18)19)20-14(24)21-6-5-15(2,8-21)13(22)23/h3-4,7H,5-6,8-9H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 3-methyl-1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 360.33 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122077733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).