ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate

C14H16F3NO4S — CID 66771128

IUPACethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1
InChIInChI=1S/C14H16F3NO4S/c1-2-22-13(19)11-7-9(8-18-11)23(20,21)12-6-4-3-5-10(12)14(15,16)17/h3-6,9,11,18H,2,7-8H2,1H3/t9-,11+/m1/s1
InChIKeyNXIVAYDLKZPUHU-KOLCDFICSA-N
MW351.35 g/mol
LogP1.77
Rot. Bonds4

About ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate

ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 66771128) has the molecular formula C14H16F3NO4S and a molecular weight of 351.35 g/mol. Its IUPAC name is ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
PubChem CID66771128
Molecular FormulaC14H16F3NO4S
Molecular Weight351.35 g/mol
Exact Mass351.08
IUPAC Nameethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1
InChIInChI=1S/C14H16F3NO4S/c1-2-22-13(19)11-7-9(8-18-11)23(20,21)12-6-4-3-5-10(12)14(15,16)17/h3-6,9,11,18H,2,7-8H2,1H3/t9-,11+/m1/s1
InChIKeyNXIVAYDLKZPUHU-KOLCDFICSA-N
XLogP1.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate (CID 66771128) is ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1.
What is the InChIKey of ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is NXIVAYDLKZPUHU-KOLCDFICSA-N. The full InChI is InChI=1S/C14H16F3NO4S/c1-2-22-13(19)11-7-9(8-18-11)23(20,21)12-6-4-3-5-10(12)14(15,16)17/h3-6,9,11,18H,2,7-8H2,1H3/t9-,11+/m1/s1.
What are the key properties of ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate?
ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 351.35 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 66771128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).