N-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C16H19FN2O4S — CID 113183526

IUPACN-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)C1CC(=O)N(Cc2ccc(F)cc2)C1
InChIInChI=1S/C16H19FN2O4S/c17-13-3-1-11(2-4-13)8-19-9-12(7-15(19)20)16(21)18-14-5-6-24(22,23)10-14/h1-4,12,14H,5-10H2,(H,18,21)
InChIKeyWEJIUMHNYQJONO-UHFFFAOYSA-N
MW354.40 g/mol
LogP0.48
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 113183526) has the molecular formula C16H19FN2O4S and a molecular weight of 354.40 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID113183526
Molecular FormulaC16H19FN2O4S
Molecular Weight354.40 g/mol
Exact Mass354.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)C1CC(=O)N(Cc2ccc(F)cc2)C1
InChIInChI=1S/C16H19FN2O4S/c17-13-3-1-11(2-4-13)8-19-9-12(7-15(19)20)16(21)18-14-5-6-24(22,23)10-14/h1-4,12,14H,5-10H2,(H,18,21)
InChIKeyWEJIUMHNYQJONO-UHFFFAOYSA-N
XLogP0.48
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]cyclobutanecarboxamide
CID 25383408
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55960560
N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46558971
1-(2,6-difluorophenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113192256
1-[(4-fluorophenyl)methyl]-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 46705210
N-cyclopentyl-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 6497409
(3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 94015320
methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 42881896
1-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 51240390
1-(4-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 42952897
(3S)-N-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 7733138
1-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184750

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 113183526) is N-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide is O=C(NC1CCS(=O)(=O)C1)C1CC(=O)N(Cc2ccc(F)cc2)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WEJIUMHNYQJONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O4S/c17-13-3-1-11(2-4-13)8-19-9-12(7-15(19)20)16(21)18-14-5-6-24(22,23)10-14/h1-4,12,14H,5-10H2,(H,18,21).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 354.40 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 113183526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).