tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperazine-1-carboxylate

C11H22N4O3 — CID 51571209

IUPACtert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C/C(N)=N\O)CC1
InChIInChI=1S/C11H22N4O3/c1-11(2,3)18-10(16)15-6-4-14(5-7-15)8-9(12)13-17/h17H,4-8H2,1-3H3,(H2,12,13)
InChIKeyAZGHKGYRVVEWOB-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.29
Rot. Bonds2

About tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperazine-1-carboxylate

tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperazine-1-carboxylate (PubChem CID 51571209) has the molecular formula C11H22N4O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperazine-1-carboxylate
PubChem CID51571209
Molecular FormulaC11H22N4O3
Molecular Weight258.32 g/mol
Exact Mass258.17
IUPAC Nametert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C/C(N)=N\O)CC1
InChIInChI=1S/C11H22N4O3/c1-11(2,3)18-10(16)15-6-4-14(5-7-15)8-9(12)13-17/h17H,4-8H2,1-3H3,(H2,12,13)
InChIKeyAZGHKGYRVVEWOB-UHFFFAOYSA-N
XLogP0.29
TPSA91.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperazine-1-carboxylate (CID 51571209) is tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C/C(N)=N\O)CC1.
What is the InChIKey of tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperazine-1-carboxylate?
The InChIKey is AZGHKGYRVVEWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O3/c1-11(2,3)18-10(16)15-6-4-14(5-7-15)8-9(12)13-17/h17H,4-8H2,1-3H3,(H2,12,13).
What are the key properties of tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperazine-1-carboxylate?
tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperazine-1-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 51571209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).