tert-butyl 4-(N'-hydroxycarbamimidoyl)piperazine-1-carboxylate

C10H20N4O3 — CID 86604096

IUPACtert-butyl 4-(N'-hydroxycarbamimidoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(N)=NO)CC1
InChIInChI=1S/C10H20N4O3/c1-10(2,3)17-9(15)14-6-4-13(5-7-14)8(11)12-16/h16H,4-7H2,1-3H3,(H2,11,12)
InChIKeyOHJRUCKAUDVDHL-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.24
Rot. Bonds

About tert-butyl 4-(N'-hydroxycarbamimidoyl)piperazine-1-carboxylate

tert-butyl 4-(N'-hydroxycarbamimidoyl)piperazine-1-carboxylate (PubChem CID 86604096) has the molecular formula C10H20N4O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is tert-butyl 4-(N'-hydroxycarbamimidoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(N'-hydroxycarbamimidoyl)piperazine-1-carboxylate
PubChem CID86604096
Molecular FormulaC10H20N4O3
Molecular Weight244.29 g/mol
Exact Mass244.15
IUPAC Nametert-butyl 4-(N'-hydroxycarbamimidoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(N)=NO)CC1
InChIInChI=1S/C10H20N4O3/c1-10(2,3)17-9(15)14-6-4-13(5-7-14)8(11)12-16/h16H,4-7H2,1-3H3,(H2,11,12)
InChIKeyOHJRUCKAUDVDHL-UHFFFAOYSA-N
XLogP0.24
TPSA91.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(N'-hydroxycarbamimidoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(N'-hydroxycarbamimidoyl)piperazine-1-carboxylate (CID 86604096) is tert-butyl 4-(N'-hydroxycarbamimidoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(N'-hydroxycarbamimidoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(N'-hydroxycarbamimidoyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(N)=NO)CC1.
What is the InChIKey of tert-butyl 4-(N'-hydroxycarbamimidoyl)piperazine-1-carboxylate?
The InChIKey is OHJRUCKAUDVDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O3/c1-10(2,3)17-9(15)14-6-4-13(5-7-14)8(11)12-16/h16H,4-7H2,1-3H3,(H2,11,12).
What are the key properties of tert-butyl 4-(N'-hydroxycarbamimidoyl)piperazine-1-carboxylate?
tert-butyl 4-(N'-hydroxycarbamimidoyl)piperazine-1-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 0.24, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(N'-hydroxycarbamimidoyl)piperazine-1-carboxylate is sourced from PubChem (CID 86604096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).