3-cyclopropyl-3-methyl-1-(thiolan-3-ylmethyl)piperazine-2,5-dione

C13H20N2O2S — CID 107298540

IUPAC3-cyclopropyl-3-methyl-1-(thiolan-3-ylmethyl)piperazine-2,5-dione
SMILESCC1(C2CC2)NC(=O)CN(CC2CCSC2)C1=O
InChIInChI=1S/C13H20N2O2S/c1-13(10-2-3-10)12(17)15(7-11(16)14-13)6-9-4-5-18-8-9/h9-10H,2-8H2,1H3,(H,14,16)
InChIKeyPMDFYHOAPHNJPJ-UHFFFAOYSA-N
MW268.38 g/mol
LogP0.87
Rot. Bonds3

About 3-cyclopropyl-3-methyl-1-(thiolan-3-ylmethyl)piperazine-2,5-dione

3-cyclopropyl-3-methyl-1-(thiolan-3-ylmethyl)piperazine-2,5-dione (PubChem CID 107298540) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-cyclopropyl-3-methyl-1-(thiolan-3-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-3-methyl-1-(thiolan-3-ylmethyl)piperazine-2,5-dione
PubChem CID107298540
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-cyclopropyl-3-methyl-1-(thiolan-3-ylmethyl)piperazine-2,5-dione
SMILESCC1(C2CC2)NC(=O)CN(CC2CCSC2)C1=O
InChIInChI=1S/C13H20N2O2S/c1-13(10-2-3-10)12(17)15(7-11(16)14-13)6-9-4-5-18-8-9/h9-10H,2-8H2,1H3,(H,14,16)
InChIKeyPMDFYHOAPHNJPJ-UHFFFAOYSA-N
XLogP0.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-methyl-1-(thiolan-3-ylmethyl)piperazine-2,5-dione?
The IUPAC name of 3-cyclopropyl-3-methyl-1-(thiolan-3-ylmethyl)piperazine-2,5-dione (CID 107298540) is 3-cyclopropyl-3-methyl-1-(thiolan-3-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-3-methyl-1-(thiolan-3-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for 3-cyclopropyl-3-methyl-1-(thiolan-3-ylmethyl)piperazine-2,5-dione is CC1(C2CC2)NC(=O)CN(CC2CCSC2)C1=O.
What is the InChIKey of 3-cyclopropyl-3-methyl-1-(thiolan-3-ylmethyl)piperazine-2,5-dione?
The InChIKey is PMDFYHOAPHNJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-13(10-2-3-10)12(17)15(7-11(16)14-13)6-9-4-5-18-8-9/h9-10H,2-8H2,1H3,(H,14,16).
What are the key properties of 3-cyclopropyl-3-methyl-1-(thiolan-3-ylmethyl)piperazine-2,5-dione?
3-cyclopropyl-3-methyl-1-(thiolan-3-ylmethyl)piperazine-2,5-dione has a molecular weight of 268.38 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-methyl-1-(thiolan-3-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 107298540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).