N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide

C14H22N2O4S — CID 113181982

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CCN1CC(C(=O)N(CC)C2CCS(=O)(=O)C2)CC1=O
InChIInChI=1S/C14H22N2O4S/c1-3-6-15-9-11(8-13(15)17)14(18)16(4-2)12-5-7-21(19,20)10-12/h3,11-12H,1,4-10H2,2H3
InChIKeyKEGUSODTKCIWHA-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.06
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide (PubChem CID 113181982) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
PubChem CID113181982
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CCN1CC(C(=O)N(CC)C2CCS(=O)(=O)C2)CC1=O
InChIInChI=1S/C14H22N2O4S/c1-3-6-15-9-11(8-13(15)17)14(18)16(4-2)12-5-7-21(19,20)10-12/h3,11-12H,1,4-10H2,2H3
InChIKeyKEGUSODTKCIWHA-UHFFFAOYSA-N
XLogP0.06
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 113182011
1-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 113183089
(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)-N-ethyl-2-oxopiperidine-4-carboxamide
CID 110682084
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-methyl-5-oxo-1-pentylpyrrolidine-3-carboxamide
CID 113185684
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2,3-dihydro-1H-indene-2-carboxamide
CID 125138754
N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 113005081
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145629
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183373

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide (CID 113181982) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide is C=CCN1CC(C(=O)N(CC)C2CCS(=O)(=O)C2)CC1=O.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
The InChIKey is KEGUSODTKCIWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-3-6-15-9-11(8-13(15)17)14(18)16(4-2)12-5-7-21(19,20)10-12/h3,11-12H,1,4-10H2,2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 0.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide is sourced from PubChem (CID 113181982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).