ethyl 2-[1-(2-cyanoethyl)-3-oxopiperazin-2-yl]acetate

C11H17N3O3 — CID 70702346

IUPACethyl 2-[1-(2-cyanoethyl)-3-oxopiperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1CCC#N
InChIInChI=1S/C11H17N3O3/c1-2-17-10(15)8-9-11(16)13-5-7-14(9)6-3-4-12/h9H,2-3,5-8H2,1H3,(H,13,16)
InChIKeyVDIXRRPPNNTXTR-UHFFFAOYSA-N
MW239.27 g/mol
LogP-0.35
Rot. Bonds5

About ethyl 2-[1-(2-cyanoethyl)-3-oxopiperazin-2-yl]acetate

ethyl 2-[1-(2-cyanoethyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 70702346) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 2-[1-(2-cyanoethyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(2-cyanoethyl)-3-oxopiperazin-2-yl]acetate
PubChem CID70702346
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Nameethyl 2-[1-(2-cyanoethyl)-3-oxopiperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1CCC#N
InChIInChI=1S/C11H17N3O3/c1-2-17-10(15)8-9-11(16)13-5-7-14(9)6-3-4-12/h9H,2-3,5-8H2,1H3,(H,13,16)
InChIKeyVDIXRRPPNNTXTR-UHFFFAOYSA-N
XLogP-0.35
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2-cyanoethyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[1-(2-cyanoethyl)-3-oxopiperazin-2-yl]acetate (CID 70702346) is ethyl 2-[1-(2-cyanoethyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(2-cyanoethyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-(2-cyanoethyl)-3-oxopiperazin-2-yl]acetate is CCOC(=O)CC1C(=O)NCCN1CCC#N.
What is the InChIKey of ethyl 2-[1-(2-cyanoethyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is VDIXRRPPNNTXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-2-17-10(15)8-9-11(16)13-5-7-14(9)6-3-4-12/h9H,2-3,5-8H2,1H3,(H,13,16).
What are the key properties of ethyl 2-[1-(2-cyanoethyl)-3-oxopiperazin-2-yl]acetate?
ethyl 2-[1-(2-cyanoethyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 239.27 g/mol, XLogP of -0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2-cyanoethyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 70702346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).