6-tert-butyl-1-(3-chloro-2-methylprop-2-enyl)piperazine-2,5-dione

C12H19ClN2O2 — CID 106440805

IUPAC6-tert-butyl-1-(3-chloro-2-methylprop-2-enyl)piperazine-2,5-dione
SMILESCC(=CCl)CN1C(=O)CNC(=O)C1C(C)(C)C
InChIInChI=1S/C12H19ClN2O2/c1-8(5-13)7-15-9(16)6-14-11(17)10(15)12(2,3)4/h5,10H,6-7H2,1-4H3,(H,14,17)
InChIKeyPXPZWKGTVLYJQZ-UHFFFAOYSA-N
MW258.75 g/mol
LogP1.50
Rot. Bonds2

About 6-tert-butyl-1-(3-chloro-2-methylprop-2-enyl)piperazine-2,5-dione

6-tert-butyl-1-(3-chloro-2-methylprop-2-enyl)piperazine-2,5-dione (PubChem CID 106440805) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 6-tert-butyl-1-(3-chloro-2-methylprop-2-enyl)piperazine-2,5-dione.

Molecular Properties

Compound Name6-tert-butyl-1-(3-chloro-2-methylprop-2-enyl)piperazine-2,5-dione
PubChem CID106440805
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name6-tert-butyl-1-(3-chloro-2-methylprop-2-enyl)piperazine-2,5-dione
SMILESCC(=CCl)CN1C(=O)CNC(=O)C1C(C)(C)C
InChIInChI=1S/C12H19ClN2O2/c1-8(5-13)7-15-9(16)6-14-11(17)10(15)12(2,3)4/h5,10H,6-7H2,1-4H3,(H,14,17)
InChIKeyPXPZWKGTVLYJQZ-UHFFFAOYSA-N
XLogP1.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-(3-chloro-2-methylprop-2-enyl)piperazine-2,5-dione?
The IUPAC name of 6-tert-butyl-1-(3-chloro-2-methylprop-2-enyl)piperazine-2,5-dione (CID 106440805) is 6-tert-butyl-1-(3-chloro-2-methylprop-2-enyl)piperazine-2,5-dione.
What is the SMILES notation for 6-tert-butyl-1-(3-chloro-2-methylprop-2-enyl)piperazine-2,5-dione?
The canonical SMILES for 6-tert-butyl-1-(3-chloro-2-methylprop-2-enyl)piperazine-2,5-dione is CC(=CCl)CN1C(=O)CNC(=O)C1C(C)(C)C.
What is the InChIKey of 6-tert-butyl-1-(3-chloro-2-methylprop-2-enyl)piperazine-2,5-dione?
The InChIKey is PXPZWKGTVLYJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-8(5-13)7-15-9(16)6-14-11(17)10(15)12(2,3)4/h5,10H,6-7H2,1-4H3,(H,14,17).
What are the key properties of 6-tert-butyl-1-(3-chloro-2-methylprop-2-enyl)piperazine-2,5-dione?
6-tert-butyl-1-(3-chloro-2-methylprop-2-enyl)piperazine-2,5-dione has a molecular weight of 258.75 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-(3-chloro-2-methylprop-2-enyl)piperazine-2,5-dione is sourced from PubChem (CID 106440805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).