[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

C15H16ClF3N2O5S — CID 2438345

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)NCC(F)(F)F
InChIInChI=1S/C15H16ClF3N2O5S/c16-10-3-5-11(6-4-10)27(24,25)21-7-1-2-12(21)14(23)26-8-13(22)20-9-15(17,18)19/h3-6,12H,1-2,7-9H2,(H,20,22)/t12-/m1/s1
InChIKeyGOTZNBZQKBFDHP-GFCCVEGCSA-N
MW428.82 g/mol
LogP1.71
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 2438345) has the molecular formula C15H16ClF3N2O5S and a molecular weight of 428.82 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID2438345
Molecular FormulaC15H16ClF3N2O5S
Molecular Weight428.82 g/mol
Exact Mass428.04
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)NCC(F)(F)F
InChIInChI=1S/C15H16ClF3N2O5S/c16-10-3-5-11(6-4-10)27(24,25)21-7-1-2-12(21)14(23)26-8-13(22)20-9-15(17,18)19/h3-6,12H,1-2,7-9H2,(H,20,22)/t12-/m1/s1
InChIKeyGOTZNBZQKBFDHP-GFCCVEGCSA-N
XLogP1.71
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.82
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 2438345) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is O=C(COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is GOTZNBZQKBFDHP-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16ClF3N2O5S/c16-10-3-5-11(6-4-10)27(24,25)21-7-1-2-12(21)14(23)26-8-13(22)20-9-15(17,18)19/h3-6,12H,1-2,7-9H2,(H,20,22)/t12-/m1/s1.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 428.82 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 2438345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).