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

C15H26N2O4S — CID 113182011

IUPAC1-butyl-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)N(CC)C2CCS(=O)(=O)C2)CC1=O
InChIInChI=1S/C15H26N2O4S/c1-3-5-7-16-10-12(9-14(16)18)15(19)17(4-2)13-6-8-22(20,21)11-13/h12-13H,3-11H2,1-2H3
InChIKeyKAFGVGRHEADOTB-UHFFFAOYSA-N
MW330.45 g/mol
LogP0.67
Rot. Bonds6

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

1-butyl-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 113182011) has the molecular formula C15H26N2O4S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-butyl-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
PubChem CID113182011
Molecular FormulaC15H26N2O4S
Molecular Weight330.45 g/mol
Exact Mass330.16
IUPAC Name1-butyl-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)N(CC)C2CCS(=O)(=O)C2)CC1=O
InChIInChI=1S/C15H26N2O4S/c1-3-5-7-16-10-12(9-14(16)18)15(19)17(4-2)13-6-8-22(20,21)11-13/h12-13H,3-11H2,1-2H3
InChIKeyKAFGVGRHEADOTB-UHFFFAOYSA-N
XLogP0.67
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 113183089
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-pentylpyrrolidine-3-carboxamide
CID 113185684
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
CID 113181982
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95248653
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 113181964
N-(1,1-dioxothiolan-3-yl)-5-oxo-1-(2-phenylethyl)-N-propylpyrrolidine-3-carboxamide
CID 78771473
1-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 113186047
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxopiperidine-4-carboxamide
CID 110682084
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2,3-dihydro-1H-indene-2-carboxamide
CID 125138754
(3R)-1-butyl-N,N-bis(2-cyanoethyl)-5-oxopyrrolidine-3-carboxamide
CID 9399767
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-1-N-pentylcyclohexane-1,4-dicarboxamide
CID 109149349
1-butyl-N,N-bis(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 17082660

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-butyl-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide (CID 113182011) is 1-butyl-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-butyl-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide is CCCCN1CC(C(=O)N(CC)C2CCS(=O)(=O)C2)CC1=O.
What is the InChIKey of 1-butyl-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KAFGVGRHEADOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4S/c1-3-5-7-16-10-12(9-14(16)18)15(19)17(4-2)13-6-8-22(20,21)11-13/h12-13H,3-11H2,1-2H3.
What are the key properties of 1-butyl-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide?
1-butyl-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 330.45 g/mol, XLogP of 0.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 113182011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).