N-(1,1-dioxothiolan-3-yl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C16H20N2O4S — CID 113185972

IUPACN-(1,1-dioxothiolan-3-yl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc(N2CC(C(=O)NC3CCS(=O)(=O)C3)CC2=O)c1
InChIInChI=1S/C16H20N2O4S/c1-11-3-2-4-14(7-11)18-9-12(8-15(18)19)16(20)17-13-5-6-23(21,22)10-13/h2-4,7,12-13H,5-6,8-10H2,1H3,(H,17,20)
InChIKeyXROLRJWOLATDFZ-UHFFFAOYSA-N
MW336.41 g/mol
LogP0.65
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 113185972) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID113185972
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc(N2CC(C(=O)NC3CCS(=O)(=O)C3)CC2=O)c1
InChIInChI=1S/C16H20N2O4S/c1-11-3-2-4-14(7-11)18-9-12(8-15(18)19)16(20)17-13-5-6-23(21,22)10-13/h2-4,7,12-13H,5-6,8-10H2,1H3,(H,17,20)
InChIKeyXROLRJWOLATDFZ-UHFFFAOYSA-N
XLogP0.65
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-methylphenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113187796
N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46558971
1-[4-(dimethylamino)phenyl]-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113189623
1-(2,6-difluorophenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113192256
(3R)-N-methyl-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 28892198
1-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 51240390
(3S)-N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39338523
N-[1-[(1,1-dioxothiolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 56727591
ethyl 4-[[1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 113185977
1-(4-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 42952897
1-(2-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 42952895
(3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 94015320

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 113185972) is N-(1,1-dioxothiolan-3-yl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1cccc(N2CC(C(=O)NC3CCS(=O)(=O)C3)CC2=O)c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XROLRJWOLATDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-11-3-2-4-14(7-11)18-9-12(8-15(18)19)16(20)17-13-5-6-23(21,22)10-13/h2-4,7,12-13H,5-6,8-10H2,1H3,(H,17,20).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 336.41 g/mol, XLogP of 0.65, 3 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-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 113185972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).