S-[1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate

C17H22N2O3S — CID 168704615

IUPACS-[1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccccc2C(=O)NC(C)(C)C)C1
InChIInChI=1S/C17H22N2O3S/c1-11(20)23-12-9-15(21)19(10-12)14-8-6-5-7-13(14)16(22)18-17(2,3)4/h5-8,12H,9-10H2,1-4H3,(H,18,22)
InChIKeyWXSWNZILNYLZBU-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.60
Rot. Bonds3

About S-[1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168704615) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is S-[1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168704615
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC NameS-[1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccccc2C(=O)NC(C)(C)C)C1
InChIInChI=1S/C17H22N2O3S/c1-11(20)23-12-9-15(21)19(10-12)14-8-6-5-7-13(14)16(22)18-17(2,3)4/h5-8,12H,9-10H2,1-4H3,(H,18,22)
InChIKeyWXSWNZILNYLZBU-UHFFFAOYSA-N
XLogP2.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2-oxopyrrolidin-1-yl)-N-tert-butylbenzamide
CID 168699033
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-N-tert-butylbenzamide
CID 168659058
methyl 1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168692876
S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707198
S-[1-[2-(dimethylamino)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705025
S-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706835
S-[5-oxo-1-(2-phenoxyphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706845
S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707292
S-[1-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706839
2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-N-methylbenzamide
CID 168662246
S-[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707276
S-[1-(2-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705286

Frequently Asked Questions

What is the IUPAC name of S-[1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168704615) is S-[1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccccc2C(=O)NC(C)(C)C)C1.
What is the InChIKey of S-[1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is WXSWNZILNYLZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-11(20)23-12-9-15(21)19(10-12)14-8-6-5-7-13(14)16(22)18-17(2,3)4/h5-8,12H,9-10H2,1-4H3,(H,18,22).
What are the key properties of S-[1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 334.44 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[2-(tert-butylcarbamoyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168704615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).