3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methylpiperazine-2,5-dione

C14H23ClN2O2 — CID 107902152

IUPAC3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methylpiperazine-2,5-dione
SMILESCCC1(C)C(=O)NC(C(C)(C)C)C(=O)N1C/C=C/Cl
InChIInChI=1S/C14H23ClN2O2/c1-6-14(5)12(19)16-10(13(2,3)4)11(18)17(14)9-7-8-15/h7-8,10H,6,9H2,1-5H3,(H,16,19)/b8-7+
InChIKeySHEHEKPGEMWSQF-BQYQJAHWSA-N
MW286.80 g/mol
LogP2.28
Rot. Bonds3

About 3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methylpiperazine-2,5-dione

3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methylpiperazine-2,5-dione (PubChem CID 107902152) has the molecular formula C14H23ClN2O2 and a molecular weight of 286.80 g/mol. Its IUPAC name is 3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methylpiperazine-2,5-dione
PubChem CID107902152
Molecular FormulaC14H23ClN2O2
Molecular Weight286.80 g/mol
Exact Mass286.14
IUPAC Name3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methylpiperazine-2,5-dione
SMILESCCC1(C)C(=O)NC(C(C)(C)C)C(=O)N1C/C=C/Cl
InChIInChI=1S/C14H23ClN2O2/c1-6-14(5)12(19)16-10(13(2,3)4)11(18)17(14)9-7-8-15/h7-8,10H,6,9H2,1-5H3,(H,16,19)/b8-7+
InChIKeySHEHEKPGEMWSQF-BQYQJAHWSA-N
XLogP2.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.80
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methylpiperazine-2,5-dione?
The IUPAC name of 3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methylpiperazine-2,5-dione (CID 107902152) is 3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methylpiperazine-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methylpiperazine-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methylpiperazine-2,5-dione is CCC1(C)C(=O)NC(C(C)(C)C)C(=O)N1C/C=C/Cl.
What is the InChIKey of 3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methylpiperazine-2,5-dione?
The InChIKey is SHEHEKPGEMWSQF-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H23ClN2O2/c1-6-14(5)12(19)16-10(13(2,3)4)11(18)17(14)9-7-8-15/h7-8,10H,6,9H2,1-5H3,(H,16,19)/b8-7+.
What are the key properties of 3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methylpiperazine-2,5-dione?
3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methylpiperazine-2,5-dione has a molecular weight of 286.80 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 107902152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).