ethyl 3-(3,6-dioxopiperazin-2-yl)propanoate

C9H14N2O4 — CID 58300989

IUPACethyl 3-(3,6-dioxopiperazin-2-yl)propanoate
SMILESCCOC(=O)CCC1NC(=O)CNC1=O
InChIInChI=1S/C9H14N2O4/c1-2-15-8(13)4-3-6-9(14)10-5-7(12)11-6/h6H,2-5H2,1H3,(H,10,14)(H,11,12)
InChIKeyBOSHUSXJJVOBLC-UHFFFAOYSA-N
MW214.22 g/mol
LogP-1.06
Rot. Bonds4

About ethyl 3-(3,6-dioxopiperazin-2-yl)propanoate

ethyl 3-(3,6-dioxopiperazin-2-yl)propanoate (PubChem CID 58300989) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is ethyl 3-(3,6-dioxopiperazin-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3,6-dioxopiperazin-2-yl)propanoate
PubChem CID58300989
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Nameethyl 3-(3,6-dioxopiperazin-2-yl)propanoate
SMILESCCOC(=O)CCC1NC(=O)CNC1=O
InChIInChI=1S/C9H14N2O4/c1-2-15-8(13)4-3-6-9(14)10-5-7(12)11-6/h6H,2-5H2,1H3,(H,10,14)(H,11,12)
InChIKeyBOSHUSXJJVOBLC-UHFFFAOYSA-N
XLogP-1.06
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,6-dioxopiperazin-2-yl)propanoate?
The IUPAC name of ethyl 3-(3,6-dioxopiperazin-2-yl)propanoate (CID 58300989) is ethyl 3-(3,6-dioxopiperazin-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(3,6-dioxopiperazin-2-yl)propanoate?
The canonical SMILES for ethyl 3-(3,6-dioxopiperazin-2-yl)propanoate is CCOC(=O)CCC1NC(=O)CNC1=O.
What is the InChIKey of ethyl 3-(3,6-dioxopiperazin-2-yl)propanoate?
The InChIKey is BOSHUSXJJVOBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-2-15-8(13)4-3-6-9(14)10-5-7(12)11-6/h6H,2-5H2,1H3,(H,10,14)(H,11,12).
What are the key properties of ethyl 3-(3,6-dioxopiperazin-2-yl)propanoate?
ethyl 3-(3,6-dioxopiperazin-2-yl)propanoate has a molecular weight of 214.22 g/mol, XLogP of -1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,6-dioxopiperazin-2-yl)propanoate is sourced from PubChem (CID 58300989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).