[2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] methanesulfonate

C13H12F3NO5S — CID 14570061

IUPAC[2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] methanesulfonate
SMILESCS(=O)(=O)ON1C(=O)CC(Cc2ccccc2C(F)(F)F)C1=O
InChIInChI=1S/C13H12F3NO5S/c1-23(20,21)22-17-11(18)7-9(12(17)19)6-8-4-2-3-5-10(8)13(14,15)16/h2-5,9H,6-7H2,1H3
InChIKeyYWRDYXVVMDOZEH-UHFFFAOYSA-N
MW351.30 g/mol
LogP1.51
Rot. Bonds4

About [2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] methanesulfonate

[2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] methanesulfonate (PubChem CID 14570061) has the molecular formula C13H12F3NO5S and a molecular weight of 351.30 g/mol. Its IUPAC name is [2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] methanesulfonate.

Molecular Properties

Compound Name[2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] methanesulfonate
PubChem CID14570061
Molecular FormulaC13H12F3NO5S
Molecular Weight351.30 g/mol
Exact Mass351.04
IUPAC Name[2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] methanesulfonate
SMILESCS(=O)(=O)ON1C(=O)CC(Cc2ccccc2C(F)(F)F)C1=O
InChIInChI=1S/C13H12F3NO5S/c1-23(20,21)22-17-11(18)7-9(12(17)19)6-8-4-2-3-5-10(8)13(14,15)16/h2-5,9H,6-7H2,1H3
InChIKeyYWRDYXVVMDOZEH-UHFFFAOYSA-N
XLogP1.51
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 71977050
N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 42095587
N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propane-1-sulfonamide
CID 45201917
[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 168682107
ethyl [2-(trifluoromethyl)phenyl]methanesulfonate
CID 159838378
[2-(trifluoromethyl)phenyl]methanesulfonic acid
CID 86065127
N-methyl-N-piperidin-4-yl-1-[2-(trifluoromethyl)phenyl]methanesulfonamide;hydrochloride
CID 120999709
4-chloro-1-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
CID 168688623
1-(4-benzylpiperidin-1-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]ethanone
CID 78852439
1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione
CID 79515562
(3S)-1-[4-[(3S)-2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]phenyl]-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2,5-dione
CID 125117834
4-methyl-N-[methyl-oxo-[[2-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]benzenesulfonamide
CID 162396758

Frequently Asked Questions

What is the IUPAC name of [2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] methanesulfonate?
The IUPAC name of [2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] methanesulfonate (CID 14570061) is [2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] methanesulfonate.
What is the SMILES notation for [2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] methanesulfonate?
The canonical SMILES for [2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] methanesulfonate is CS(=O)(=O)ON1C(=O)CC(Cc2ccccc2C(F)(F)F)C1=O.
What is the InChIKey of [2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] methanesulfonate?
The InChIKey is YWRDYXVVMDOZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO5S/c1-23(20,21)22-17-11(18)7-9(12(17)19)6-8-4-2-3-5-10(8)13(14,15)16/h2-5,9H,6-7H2,1H3.
What are the key properties of [2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] methanesulfonate?
[2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] methanesulfonate has a molecular weight of 351.30 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] methanesulfonate is sourced from PubChem (CID 14570061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).