2-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid

C19H19FN2O3S — CID 22181509

IUPAC2-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCSc1ccccc1-c1ccc(NC(=O)C2CCCN2C(=O)O)c(F)c1
InChIInChI=1S/C19H19FN2O3S/c1-26-17-7-3-2-5-13(17)12-8-9-15(14(20)11-12)21-18(23)16-6-4-10-22(16)19(24)25/h2-3,5,7-9,11,16H,4,6,10H2,1H3,(H,21,23)(H,24,25)
InChIKeyWFAKSICPBYRZEL-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.30
Rot. Bonds4

About 2-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid

2-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 22181509) has the molecular formula C19H19FN2O3S and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID22181509
Molecular FormulaC19H19FN2O3S
Molecular Weight374.44 g/mol
Exact Mass374.11
IUPAC Name2-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCSc1ccccc1-c1ccc(NC(=O)C2CCCN2C(=O)O)c(F)c1
InChIInChI=1S/C19H19FN2O3S/c1-26-17-7-3-2-5-13(17)12-8-9-15(14(20)11-12)21-18(23)16-6-4-10-22(16)19(24)25/h2-3,5,7-9,11,16H,4,6,10H2,1H3,(H,21,23)(H,24,25)
InChIKeyWFAKSICPBYRZEL-UHFFFAOYSA-N
XLogP4.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(2-methylsulfanylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 22181596
2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 21025982
1-N-(3,4-difluorophenyl)-2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 21025983
2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 68806042
(2S)-2-(phenylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 69195937
(2R)-1-benzoyl-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
CID 51605160
(2S)-1-benzoyl-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
CID 51605159
1-acetyl-N-[2-(difluoromethylsulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 78799115
(2R)-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107642300
benzyl 2-[(2-fluoro-4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 69025622
(2R)-1-N-phenyl-2-N-(2-phenylphenyl)pyrrolidine-1,2-dicarboxamide
CID 51687470
1-butanoyl-N-(2-phenylphenyl)pyrrolidine-2-carboxamide
CID 42702695

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 22181509) is 2-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid is CSc1ccccc1-c1ccc(NC(=O)C2CCCN2C(=O)O)c(F)c1.
What is the InChIKey of 2-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is WFAKSICPBYRZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3S/c1-26-17-7-3-2-5-13(17)12-8-9-15(14(20)11-12)21-18(23)16-6-4-10-22(16)19(24)25/h2-3,5,7-9,11,16H,4,6,10H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 2-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
2-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 374.44 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 22181509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).