1-[(2-ethylsulfonyl-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C15H19FN2O5S — CID 122089030

IUPAC1-[(2-ethylsulfonyl-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)c1cc(F)ccc1NC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C15H19FN2O5S/c1-3-24(22,23)12-8-10(16)4-5-11(12)17-14(21)18-7-6-15(2,9-18)13(19)20/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyKERQSCXHNJADGM-UHFFFAOYSA-N
MW358.39 g/mol
LogP1.95
Rot. Bonds4

About 1-[(2-ethylsulfonyl-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(2-ethylsulfonyl-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122089030) has the molecular formula C15H19FN2O5S and a molecular weight of 358.39 g/mol. Its IUPAC name is 1-[(2-ethylsulfonyl-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-ethylsulfonyl-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122089030
Molecular FormulaC15H19FN2O5S
Molecular Weight358.39 g/mol
Exact Mass358.10
IUPAC Name1-[(2-ethylsulfonyl-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)c1cc(F)ccc1NC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C15H19FN2O5S/c1-3-24(22,23)12-8-10(16)4-5-11(12)17-14(21)18-7-6-15(2,9-18)13(19)20/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyKERQSCXHNJADGM-UHFFFAOYSA-N
XLogP1.95
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethylsulfonyl-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-ethylsulfonyl-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122089030) is 1-[(2-ethylsulfonyl-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-ethylsulfonyl-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-ethylsulfonyl-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CCS(=O)(=O)c1cc(F)ccc1NC(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[(2-ethylsulfonyl-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is KERQSCXHNJADGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O5S/c1-3-24(22,23)12-8-10(16)4-5-11(12)17-14(21)18-7-6-15(2,9-18)13(19)20/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(2-ethylsulfonyl-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(2-ethylsulfonyl-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 358.39 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethylsulfonyl-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122089030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).