tert-butyl 4-(2-ethoxy-2-oxoethanimidoyl)-3-iminopiperazine-1-carboxylate

C13H22N4O4 — CID 123867855

IUPACtert-butyl 4-(2-ethoxy-2-oxoethanimidoyl)-3-iminopiperazine-1-carboxylate
SMILES[H]/N=C1\CN(C(=O)OC(C)(C)C)CCN1/C(=N/[H])C(=O)OCC
InChIInChI=1S/C13H22N4O4/c1-5-20-11(18)10(15)17-7-6-16(8-9(17)14)12(19)21-13(2,3)4/h14-15H,5-8H2,1-4H3/b14-9+,15-10+
InChIKeyHOLJDDZLGNQLRG-AOEKMSOUSA-N
MW298.34 g/mol
LogP1.06
Rot. Bonds1

About tert-butyl 4-(2-ethoxy-2-oxoethanimidoyl)-3-iminopiperazine-1-carboxylate

tert-butyl 4-(2-ethoxy-2-oxoethanimidoyl)-3-iminopiperazine-1-carboxylate (PubChem CID 123867855) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is tert-butyl 4-(2-ethoxy-2-oxoethanimidoyl)-3-iminopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-ethoxy-2-oxoethanimidoyl)-3-iminopiperazine-1-carboxylate
PubChem CID123867855
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Nametert-butyl 4-(2-ethoxy-2-oxoethanimidoyl)-3-iminopiperazine-1-carboxylate
SMILES[H]/N=C1\CN(C(=O)OC(C)(C)C)CCN1/C(=N/[H])C(=O)OCC
InChIInChI=1S/C13H22N4O4/c1-5-20-11(18)10(15)17-7-6-16(8-9(17)14)12(19)21-13(2,3)4/h14-15H,5-8H2,1-4H3/b14-9+,15-10+
InChIKeyHOLJDDZLGNQLRG-AOEKMSOUSA-N
XLogP1.06
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-ethoxy-2-oxoethanimidoyl)-3-iminopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-ethoxy-2-oxoethanimidoyl)-3-iminopiperazine-1-carboxylate (CID 123867855) is tert-butyl 4-(2-ethoxy-2-oxoethanimidoyl)-3-iminopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-ethoxy-2-oxoethanimidoyl)-3-iminopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-ethoxy-2-oxoethanimidoyl)-3-iminopiperazine-1-carboxylate is [H]/N=C1\CN(C(=O)OC(C)(C)C)CCN1/C(=N/[H])C(=O)OCC.
What is the InChIKey of tert-butyl 4-(2-ethoxy-2-oxoethanimidoyl)-3-iminopiperazine-1-carboxylate?
The InChIKey is HOLJDDZLGNQLRG-AOEKMSOUSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-5-20-11(18)10(15)17-7-6-16(8-9(17)14)12(19)21-13(2,3)4/h14-15H,5-8H2,1-4H3/b14-9+,15-10+.
What are the key properties of tert-butyl 4-(2-ethoxy-2-oxoethanimidoyl)-3-iminopiperazine-1-carboxylate?
tert-butyl 4-(2-ethoxy-2-oxoethanimidoyl)-3-iminopiperazine-1-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-ethoxy-2-oxoethanimidoyl)-3-iminopiperazine-1-carboxylate is sourced from PubChem (CID 123867855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).