3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea

C15H27N3O4S — CID 108876202

IUPAC3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
SMILESCCN(C(=O)NC1CC(=O)N(C(C)(C)C)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H27N3O4S/c1-5-17(12-6-7-23(21,22)10-12)14(20)16-11-8-13(19)18(9-11)15(2,3)4/h11-12H,5-10H2,1-4H3,(H,16,20)
InChIKeyMYWFTYUSKVYZLY-UHFFFAOYSA-N
MW345.47 g/mol
LogP0.60
Rot. Bonds3

About 3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea

3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea (PubChem CID 108876202) has the molecular formula C15H27N3O4S and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea.

Molecular Properties

Compound Name3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
PubChem CID108876202
Molecular FormulaC15H27N3O4S
Molecular Weight345.47 g/mol
Exact Mass345.17
IUPAC Name3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
SMILESCCN(C(=O)NC1CC(=O)N(C(C)(C)C)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H27N3O4S/c1-5-17(12-6-7-23(21,22)10-12)14(20)16-11-8-13(19)18(9-11)15(2,3)4/h11-12H,5-10H2,1-4H3,(H,16,20)
InChIKeyMYWFTYUSKVYZLY-UHFFFAOYSA-N
XLogP0.60
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 47238302
1-butyl-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-propylurea
CID 108876154
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
CID 108915123
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 113181964
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-methylbutyl)urea
CID 110299715
N-cycloheptyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-2,2-dimethylpropanediamide
CID 108965235
N-(1-tert-butyl-5-oxopyrrolidin-3-yl)pentanamide
CID 110736860
3-(1-benzyl-5-oxopyrrolidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108876567
1-butyl-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 113182011
2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 127777587
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide
CID 63374753
1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea
CID 108989786

Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea?
The IUPAC name of 3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea (CID 108876202) is 3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea.
What is the SMILES notation for 3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea?
The canonical SMILES for 3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea is CCN(C(=O)NC1CC(=O)N(C(C)(C)C)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea?
The InChIKey is MYWFTYUSKVYZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O4S/c1-5-17(12-6-7-23(21,22)10-12)14(20)16-11-8-13(19)18(9-11)15(2,3)4/h11-12H,5-10H2,1-4H3,(H,16,20).
What are the key properties of 3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea?
3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea has a molecular weight of 345.47 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butyl-5-oxopyrrolidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea is sourced from PubChem (CID 108876202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).