3-tert-butyl-6-cyclopropyl-1-(2-fluoroethyl)piperazine-2,5-dione

C13H21FN2O2 — CID 80697749

IUPAC3-tert-butyl-6-cyclopropyl-1-(2-fluoroethyl)piperazine-2,5-dione
SMILESCC(C)(C)C1NC(=O)C(C2CC2)N(CCF)C1=O
InChIInChI=1S/C13H21FN2O2/c1-13(2,3)10-12(18)16(7-6-14)9(8-4-5-8)11(17)15-10/h8-10H,4-7H2,1-3H3,(H,15,17)
InChIKeyKLPREABXODMJSU-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.11
Rot. Bonds3

About 3-tert-butyl-6-cyclopropyl-1-(2-fluoroethyl)piperazine-2,5-dione

3-tert-butyl-6-cyclopropyl-1-(2-fluoroethyl)piperazine-2,5-dione (PubChem CID 80697749) has the molecular formula C13H21FN2O2 and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-tert-butyl-6-cyclopropyl-1-(2-fluoroethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-6-cyclopropyl-1-(2-fluoroethyl)piperazine-2,5-dione
PubChem CID80697749
Molecular FormulaC13H21FN2O2
Molecular Weight256.32 g/mol
Exact Mass256.16
IUPAC Name3-tert-butyl-6-cyclopropyl-1-(2-fluoroethyl)piperazine-2,5-dione
SMILESCC(C)(C)C1NC(=O)C(C2CC2)N(CCF)C1=O
InChIInChI=1S/C13H21FN2O2/c1-13(2,3)10-12(18)16(7-6-14)9(8-4-5-8)11(17)15-10/h8-10H,4-7H2,1-3H3,(H,15,17)
InChIKeyKLPREABXODMJSU-UHFFFAOYSA-N
XLogP1.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-cyclopropyl-1-(2-fluoroethyl)piperazine-2,5-dione?
The IUPAC name of 3-tert-butyl-6-cyclopropyl-1-(2-fluoroethyl)piperazine-2,5-dione (CID 80697749) is 3-tert-butyl-6-cyclopropyl-1-(2-fluoroethyl)piperazine-2,5-dione.
What is the SMILES notation for 3-tert-butyl-6-cyclopropyl-1-(2-fluoroethyl)piperazine-2,5-dione?
The canonical SMILES for 3-tert-butyl-6-cyclopropyl-1-(2-fluoroethyl)piperazine-2,5-dione is CC(C)(C)C1NC(=O)C(C2CC2)N(CCF)C1=O.
What is the InChIKey of 3-tert-butyl-6-cyclopropyl-1-(2-fluoroethyl)piperazine-2,5-dione?
The InChIKey is KLPREABXODMJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O2/c1-13(2,3)10-12(18)16(7-6-14)9(8-4-5-8)11(17)15-10/h8-10H,4-7H2,1-3H3,(H,15,17).
What are the key properties of 3-tert-butyl-6-cyclopropyl-1-(2-fluoroethyl)piperazine-2,5-dione?
3-tert-butyl-6-cyclopropyl-1-(2-fluoroethyl)piperazine-2,5-dione has a molecular weight of 256.32 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-cyclopropyl-1-(2-fluoroethyl)piperazine-2,5-dione is sourced from PubChem (CID 80697749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).