ethyl 2-(2-cyanopiperazin-1-yl)acetate

C9H15N3O2 — CID 79085208

IUPACethyl 2-(2-cyanopiperazin-1-yl)acetate
SMILESCCOC(=O)CN1CCNCC1C#N
InChIInChI=1S/C9H15N3O2/c1-2-14-9(13)7-12-4-3-11-6-8(12)5-10/h8,11H,2-4,6-7H2,1H3
InChIKeyBXITTYUQMOIKTP-UHFFFAOYSA-N
MW197.24 g/mol
LogP-0.65
Rot. Bonds3

About ethyl 2-(2-cyanopiperazin-1-yl)acetate

ethyl 2-(2-cyanopiperazin-1-yl)acetate (PubChem CID 79085208) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is ethyl 2-(2-cyanopiperazin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-cyanopiperazin-1-yl)acetate
PubChem CID79085208
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Nameethyl 2-(2-cyanopiperazin-1-yl)acetate
SMILESCCOC(=O)CN1CCNCC1C#N
InChIInChI=1S/C9H15N3O2/c1-2-14-9(13)7-12-4-3-11-6-8(12)5-10/h8,11H,2-4,6-7H2,1H3
InChIKeyBXITTYUQMOIKTP-UHFFFAOYSA-N
XLogP-0.65
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyanopiperazin-1-yl)acetate?
The IUPAC name of ethyl 2-(2-cyanopiperazin-1-yl)acetate (CID 79085208) is ethyl 2-(2-cyanopiperazin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-cyanopiperazin-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-cyanopiperazin-1-yl)acetate is CCOC(=O)CN1CCNCC1C#N.
What is the InChIKey of ethyl 2-(2-cyanopiperazin-1-yl)acetate?
The InChIKey is BXITTYUQMOIKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-2-14-9(13)7-12-4-3-11-6-8(12)5-10/h8,11H,2-4,6-7H2,1H3.
What are the key properties of ethyl 2-(2-cyanopiperazin-1-yl)acetate?
ethyl 2-(2-cyanopiperazin-1-yl)acetate has a molecular weight of 197.24 g/mol, XLogP of -0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyanopiperazin-1-yl)acetate is sourced from PubChem (CID 79085208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).