tert-butyl 4-methanimidoylpiperazine-1-carboxylate

C10H19N3O2 — CID 58852051

IUPACtert-butyl 4-methanimidoylpiperazine-1-carboxylate
SMILES[H]/N=C/N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C10H19N3O2/c1-10(2,3)15-9(14)13-6-4-12(8-11)5-7-13/h8,11H,4-7H2,1-3H3/b11-8+
InChIKeyMYKOONBFVGZRCR-DHZHZOJOSA-N
MW213.28 g/mol
LogP1.15
Rot. Bonds1

About tert-butyl 4-methanimidoylpiperazine-1-carboxylate

tert-butyl 4-methanimidoylpiperazine-1-carboxylate (PubChem CID 58852051) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl 4-methanimidoylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methanimidoylpiperazine-1-carboxylate
PubChem CID58852051
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Nametert-butyl 4-methanimidoylpiperazine-1-carboxylate
SMILES[H]/N=C/N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C10H19N3O2/c1-10(2,3)15-9(14)13-6-4-12(8-11)5-7-13/h8,11H,4-7H2,1-3H3/b11-8+
InChIKeyMYKOONBFVGZRCR-DHZHZOJOSA-N
XLogP1.15
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methanimidoylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-methanimidoylpiperazine-1-carboxylate (CID 58852051) is tert-butyl 4-methanimidoylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methanimidoylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methanimidoylpiperazine-1-carboxylate is [H]/N=C/N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-methanimidoylpiperazine-1-carboxylate?
The InChIKey is MYKOONBFVGZRCR-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H19N3O2/c1-10(2,3)15-9(14)13-6-4-12(8-11)5-7-13/h8,11H,4-7H2,1-3H3/b11-8+.
What are the key properties of tert-butyl 4-methanimidoylpiperazine-1-carboxylate?
tert-butyl 4-methanimidoylpiperazine-1-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methanimidoylpiperazine-1-carboxylate is sourced from PubChem (CID 58852051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).