2-(1,1-dioxothiolan-3-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide

C12H22N2O3S — CID 63630386

IUPAC2-(1,1-dioxothiolan-3-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide
SMILESO=C(CC1CCS(=O)(=O)C1)NCCC1CCNC1
InChIInChI=1S/C12H22N2O3S/c15-12(7-11-3-6-18(16,17)9-11)14-5-2-10-1-4-13-8-10/h10-11,13H,1-9H2,(H,14,15)
InChIKeyWRDPHVKKHPTBST-UHFFFAOYSA-N
MW274.39 g/mol
LogP-0.07
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide

2-(1,1-dioxothiolan-3-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide (PubChem CID 63630386) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide
PubChem CID63630386
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide
SMILESO=C(CC1CCS(=O)(=O)C1)NCCC1CCNC1
InChIInChI=1S/C12H22N2O3S/c15-12(7-11-3-6-18(16,17)9-11)14-5-2-10-1-4-13-8-10/h10-11,13H,1-9H2,(H,14,15)
InChIKeyWRDPHVKKHPTBST-UHFFFAOYSA-N
XLogP-0.07
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide (CID 63630386) is 2-(1,1-dioxothiolan-3-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide is O=C(CC1CCS(=O)(=O)C1)NCCC1CCNC1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide?
The InChIKey is WRDPHVKKHPTBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c15-12(7-11-3-6-18(16,17)9-11)14-5-2-10-1-4-13-8-10/h10-11,13H,1-9H2,(H,14,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide?
2-(1,1-dioxothiolan-3-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide has a molecular weight of 274.39 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide is sourced from PubChem (CID 63630386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).