3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid

C14H18N2O3S — CID 107642319

IUPAC3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCSc1ccccc1NC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C14H18N2O3S/c1-14(12(17)18)7-8-16(9-14)13(19)15-10-5-3-4-6-11(10)20-2/h3-6H,7-9H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyULEVZPDWTFIOQF-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.74
Rot. Bonds3

About 3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 107642319) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID107642319
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCSc1ccccc1NC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C14H18N2O3S/c1-14(12(17)18)7-8-16(9-14)13(19)15-10-5-3-4-6-11(10)20-2/h3-6H,7-9H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyULEVZPDWTFIOQF-UHFFFAOYSA-N
XLogP2.74
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-cyclopentylsulfanylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075784
3-methyl-1-[(2-piperidin-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122073838
1-[[2-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079908
3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085669
1-[[2-chloro-3-(difluoromethyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122089782
1-[[2-(tert-butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079995
3-methyl-1-[(2-thiophen-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075136
1-[(3-chloro-2-propan-2-yloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085016
3-methyl-1-[[2-(4-propan-2-yl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122086440
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107530206
1-[(4-fluoro-2-iodophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 79767001
4-cyano-N-(2-methylsulfanylphenyl)-4-phenylpiperidine-1-carboxamide
CID 3488591

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 107642319) is 3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid is CSc1ccccc1NC(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ULEVZPDWTFIOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-14(12(17)18)7-8-16(9-14)13(19)15-10-5-3-4-6-11(10)20-2/h3-6H,7-9H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 294.38 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107642319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).