cyclopentyl (2S,4R)-2-(cyanomethylcarbamoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate

C20H22F3N3O5S — CID 59543518

IUPACcyclopentyl (2S,4R)-2-(cyanomethylcarbamoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
SMILESN#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)OC1CCCC1
InChIInChI=1S/C20H22F3N3O5S/c21-20(22,23)15-7-3-4-8-17(15)32(29,30)14-11-16(18(27)25-10-9-24)26(12-14)19(28)31-13-5-1-2-6-13/h3-4,7-8,13-14,16H,1-2,5-6,10-12H2,(H,25,27)/t14-,16+/m1/s1
InChIKeyVZMAUWSSZZABSG-ZBFHGGJFSA-N
MW473.47 g/mol
LogP2.64
Rot. Bonds5

About cyclopentyl (2S,4R)-2-(cyanomethylcarbamoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate

cyclopentyl (2S,4R)-2-(cyanomethylcarbamoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate (PubChem CID 59543518) has the molecular formula C20H22F3N3O5S and a molecular weight of 473.47 g/mol. Its IUPAC name is cyclopentyl (2S,4R)-2-(cyanomethylcarbamoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namecyclopentyl (2S,4R)-2-(cyanomethylcarbamoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
PubChem CID59543518
Molecular FormulaC20H22F3N3O5S
Molecular Weight473.47 g/mol
Exact Mass473.12
IUPAC Namecyclopentyl (2S,4R)-2-(cyanomethylcarbamoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
SMILESN#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)OC1CCCC1
InChIInChI=1S/C20H22F3N3O5S/c21-20(22,23)15-7-3-4-8-17(15)32(29,30)14-11-16(18(27)25-10-9-24)26(12-14)19(28)31-13-5-1-2-6-13/h3-4,7-8,13-14,16H,1-2,5-6,10-12H2,(H,25,27)/t14-,16+/m1/s1
InChIKeyVZMAUWSSZZABSG-ZBFHGGJFSA-N
XLogP2.64
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S,4R)-2-(cyanomethylcarbamoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The IUPAC name of cyclopentyl (2S,4R)-2-(cyanomethylcarbamoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate (CID 59543518) is cyclopentyl (2S,4R)-2-(cyanomethylcarbamoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for cyclopentyl (2S,4R)-2-(cyanomethylcarbamoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for cyclopentyl (2S,4R)-2-(cyanomethylcarbamoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate is N#CCNC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2S,4R)-2-(cyanomethylcarbamoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
The InChIKey is VZMAUWSSZZABSG-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H22F3N3O5S/c21-20(22,23)15-7-3-4-8-17(15)32(29,30)14-11-16(18(27)25-10-9-24)26(12-14)19(28)31-13-5-1-2-6-13/h3-4,7-8,13-14,16H,1-2,5-6,10-12H2,(H,25,27)/t14-,16+/m1/s1.
What are the key properties of cyclopentyl (2S,4R)-2-(cyanomethylcarbamoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate?
cyclopentyl (2S,4R)-2-(cyanomethylcarbamoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate has a molecular weight of 473.47 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S,4R)-2-(cyanomethylcarbamoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 59543518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).