tert-butyl 4-(2-hydroxyethanimidoyl)-3-iminopiperazine-1-carboxylate

C11H20N4O3 — CID 169219865

IUPACtert-butyl 4-(2-hydroxyethanimidoyl)-3-iminopiperazine-1-carboxylate
SMILES[H]/N=C(\CO)N1CCN(C(=O)OC(C)(C)C)C/C1=N\[H]
InChIInChI=1S/C11H20N4O3/c1-11(2,3)18-10(17)14-4-5-15(8(12)6-14)9(13)7-16/h12-13,16H,4-7H2,1-3H3/b12-8+,13-9+
InChIKeySIOFMZYZMSUNAF-QHKWOANTSA-N
MW256.31 g/mol
LogP0.49
Rot. Bonds1

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

tert-butyl 4-(2-hydroxyethanimidoyl)-3-iminopiperazine-1-carboxylate (PubChem CID 169219865) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is tert-butyl 4-(2-hydroxyethanimidoyl)-3-iminopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-hydroxyethanimidoyl)-3-iminopiperazine-1-carboxylate
PubChem CID169219865
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC Nametert-butyl 4-(2-hydroxyethanimidoyl)-3-iminopiperazine-1-carboxylate
SMILES[H]/N=C(\CO)N1CCN(C(=O)OC(C)(C)C)C/C1=N\[H]
InChIInChI=1S/C11H20N4O3/c1-11(2,3)18-10(17)14-4-5-15(8(12)6-14)9(13)7-16/h12-13,16H,4-7H2,1-3H3/b12-8+,13-9+
InChIKeySIOFMZYZMSUNAF-QHKWOANTSA-N
XLogP0.49
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(2-hydroxyethanimidoyl)-3-iminopiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 3-imino-5-methoxy-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carboxylate
CID 144563757
Tert-butyl 4-ethanimidoylpiperazine-1-carboxylate
CID 23401061
Tert-butyl 4-(2-hydroxyethanimidoyl)piperazine-1-carboxylate
CID 58487958
Tert-butyl 4-(2-ethoxy-2-oxoethanimidoyl)-3-iminopiperazine-1-carboxylate
CID 123867855

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-hydroxyethanimidoyl)-3-iminopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-hydroxyethanimidoyl)-3-iminopiperazine-1-carboxylate (CID 169219865) is tert-butyl 4-(2-hydroxyethanimidoyl)-3-iminopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-hydroxyethanimidoyl)-3-iminopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-hydroxyethanimidoyl)-3-iminopiperazine-1-carboxylate is [H]/N=C(\CO)N1CCN(C(=O)OC(C)(C)C)C/C1=N\[H].
What is the InChIKey of tert-butyl 4-(2-hydroxyethanimidoyl)-3-iminopiperazine-1-carboxylate?
The InChIKey is SIOFMZYZMSUNAF-QHKWOANTSA-N. The full InChI is InChI=1S/C11H20N4O3/c1-11(2,3)18-10(17)14-4-5-15(8(12)6-14)9(13)7-16/h12-13,16H,4-7H2,1-3H3/b12-8+,13-9+.
What are the key properties of tert-butyl 4-(2-hydroxyethanimidoyl)-3-iminopiperazine-1-carboxylate?
tert-butyl 4-(2-hydroxyethanimidoyl)-3-iminopiperazine-1-carboxylate has a molecular weight of 256.31 g/mol, XLogP of 0.49, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-hydroxyethanimidoyl)-3-iminopiperazine-1-carboxylate is sourced from PubChem (CID 169219865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).