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

C16H19FN2O4S — CID 113184750

IUPAC1-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CC(=O)N(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C16H19FN2O4S/c17-13-3-1-11(2-4-13)8-18-16(21)12-7-15(20)19(9-12)14-5-6-24(22,23)10-14/h1-4,12,14H,5-10H2,(H,18,21)
InChIKeyMOKLPVIENOVGNH-UHFFFAOYSA-N
MW354.40 g/mol
LogP0.48
Rot. Bonds4

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

1-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 113184750) has the molecular formula C16H19FN2O4S and a molecular weight of 354.40 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID113184750
Molecular FormulaC16H19FN2O4S
Molecular Weight354.40 g/mol
Exact Mass354.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CC(=O)N(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C16H19FN2O4S/c17-13-3-1-11(2-4-13)8-18-16(21)12-7-15(20)19(9-12)14-5-6-24(22,23)10-14/h1-4,12,14H,5-10H2,(H,18,21)
InChIKeyMOKLPVIENOVGNH-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

1-cyclohexyl-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4246129
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184749
(3S)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 51949055
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 51939784
N-[2-(4-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184770
1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 47043800
1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113184801
(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 35439776
N-benzyl-1-cyclobutyl-5-oxopyrrolidine-3-carboxamide
CID 110687464
(3R)-N-(2-cyclopentylethyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 94022696
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 43055092
1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 43060109

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 113184750) is 1-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide is O=C(NCc1ccc(F)cc1)C1CC(=O)N(C2CCS(=O)(=O)C2)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is MOKLPVIENOVGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O4S/c17-13-3-1-11(2-4-13)8-18-16(21)12-7-15(20)19(9-12)14-5-6-24(22,23)10-14/h1-4,12,14H,5-10H2,(H,18,21).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
1-(1,1-dioxothiolan-3-yl)-N-[(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 1-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 113184750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).