1-[4,4-difluoro-2-(fluorosulfonimidoyl)carbonylpyrrolidin-1-yl]-2-(methylamino)ethanone

C8H12F3N3O3S — CID 177168573

IUPAC1-[4,4-difluoro-2-(fluorosulfonimidoyl)carbonylpyrrolidin-1-yl]-2-(methylamino)ethanone
SMILES[H]N=S(=O)(F)C(=O)C1CC(F)(F)CN1C(=O)CNC
InChIInChI=1S/C8H12F3N3O3S/c1-13-3-6(15)14-4-8(9,10)2-5(14)7(16)18(11,12)17/h5,12-13H,2-4H2,1H3
InChIKeyMCCAOAKZKUZPJT-UHFFFAOYSA-N
MW287.26 g/mol
LogP-0.10
Rot. Bonds3

About 1-[4,4-difluoro-2-(fluorosulfonimidoyl)carbonylpyrrolidin-1-yl]-2-(methylamino)ethanone

1-[4,4-difluoro-2-(fluorosulfonimidoyl)carbonylpyrrolidin-1-yl]-2-(methylamino)ethanone (PubChem CID 177168573) has the molecular formula C8H12F3N3O3S and a molecular weight of 287.26 g/mol. Its IUPAC name is 1-[4,4-difluoro-2-(fluorosulfonimidoyl)carbonylpyrrolidin-1-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[4,4-difluoro-2-(fluorosulfonimidoyl)carbonylpyrrolidin-1-yl]-2-(methylamino)ethanone
PubChem CID177168573
Molecular FormulaC8H12F3N3O3S
Molecular Weight287.26 g/mol
Exact Mass287.06
IUPAC Name1-[4,4-difluoro-2-(fluorosulfonimidoyl)carbonylpyrrolidin-1-yl]-2-(methylamino)ethanone
SMILES[H]N=S(=O)(F)C(=O)C1CC(F)(F)CN1C(=O)CNC
InChIInChI=1S/C8H12F3N3O3S/c1-13-3-6(15)14-4-8(9,10)2-5(14)7(16)18(11,12)17/h5,12-13H,2-4H2,1H3
InChIKeyMCCAOAKZKUZPJT-UHFFFAOYSA-N
XLogP-0.10
TPSA90.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-5-oxo-5-pyrrolidin-1-ylpentyl)-2,2,2-trifluoroethanesulfonamide
CID 22732196
(2S)-N-propan-2-yl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 58650905
N-[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentyl]-2,2,2-trifluoroethanesulfonamide
CID 69891265
(2S)-N-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 89081123
(2S)-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]pyrrolidine-2-carboxamide
CID 90165117
(2S)-1-[(2S)-2-acetamidopropanoyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 118531971
1-propanoyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 118681767
1-(2-Acetamidopropanoyl)-4,4-difluoropyrrolidine-2-carboxamide
CID 123856708
2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanethioic S-acid
CID 143818424
(2S)-1-acetyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 156532266
(2R)-1-acetyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 156532492
[4,4-Difluoro-1-[2-(propanoylamino)acetyl]pyrrolidin-2-yl]methanesulfonyl fluoride
CID 170590204

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-difluoro-2-(fluorosulfonimidoyl)carbonylpyrrolidin-1-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[4,4-difluoro-2-(fluorosulfonimidoyl)carbonylpyrrolidin-1-yl]-2-(methylamino)ethanone (CID 177168573) is 1-[4,4-difluoro-2-(fluorosulfonimidoyl)carbonylpyrrolidin-1-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[4,4-difluoro-2-(fluorosulfonimidoyl)carbonylpyrrolidin-1-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[4,4-difluoro-2-(fluorosulfonimidoyl)carbonylpyrrolidin-1-yl]-2-(methylamino)ethanone is [H]N=S(=O)(F)C(=O)C1CC(F)(F)CN1C(=O)CNC.
What is the InChIKey of 1-[4,4-difluoro-2-(fluorosulfonimidoyl)carbonylpyrrolidin-1-yl]-2-(methylamino)ethanone?
The InChIKey is MCCAOAKZKUZPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O3S/c1-13-3-6(15)14-4-8(9,10)2-5(14)7(16)18(11,12)17/h5,12-13H,2-4H2,1H3.
What are the key properties of 1-[4,4-difluoro-2-(fluorosulfonimidoyl)carbonylpyrrolidin-1-yl]-2-(methylamino)ethanone?
1-[4,4-difluoro-2-(fluorosulfonimidoyl)carbonylpyrrolidin-1-yl]-2-(methylamino)ethanone has a molecular weight of 287.26 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-difluoro-2-(fluorosulfonimidoyl)carbonylpyrrolidin-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 177168573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).