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

C8H15IN2O2 — CID 69046022

IUPACethyl 2-(2-iodopiperazin-1-yl)acetate
SMILESCCOC(=O)CN1CCNCC1I
InChIInChI=1S/C8H15IN2O2/c1-2-13-8(12)6-11-4-3-10-5-7(11)9/h7,10H,2-6H2,1H3
InChIKeyIFHGSMHLOJVYOC-UHFFFAOYSA-N
MW298.12 g/mol
LogP0.22
Rot. Bonds3

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

ethyl 2-(2-iodopiperazin-1-yl)acetate (PubChem CID 69046022) has the molecular formula C8H15IN2O2 and a molecular weight of 298.12 g/mol. Its IUPAC name is ethyl 2-(2-iodopiperazin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-iodopiperazin-1-yl)acetate
PubChem CID69046022
Molecular FormulaC8H15IN2O2
Molecular Weight298.12 g/mol
Exact Mass298.02
IUPAC Nameethyl 2-(2-iodopiperazin-1-yl)acetate
SMILESCCOC(=O)CN1CCNCC1I
InChIInChI=1S/C8H15IN2O2/c1-2-13-8(12)6-11-4-3-10-5-7(11)9/h7,10H,2-6H2,1H3
InChIKeyIFHGSMHLOJVYOC-UHFFFAOYSA-N
XLogP0.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.12
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-iodopiperazin-1-yl)acetate?
The IUPAC name of ethyl 2-(2-iodopiperazin-1-yl)acetate (CID 69046022) is ethyl 2-(2-iodopiperazin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-iodopiperazin-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-iodopiperazin-1-yl)acetate is CCOC(=O)CN1CCNCC1I.
What is the InChIKey of ethyl 2-(2-iodopiperazin-1-yl)acetate?
The InChIKey is IFHGSMHLOJVYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15IN2O2/c1-2-13-8(12)6-11-4-3-10-5-7(11)9/h7,10H,2-6H2,1H3.
What are the key properties of ethyl 2-(2-iodopiperazin-1-yl)acetate?
ethyl 2-(2-iodopiperazin-1-yl)acetate has a molecular weight of 298.12 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-iodopiperazin-1-yl)acetate is sourced from PubChem (CID 69046022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).