tert-butyl 4-carbamimidoylpiperazine-1-carboxylate

C10H20N4O2 — CID 15197650

IUPACtert-butyl 4-carbamimidoylpiperazine-1-carboxylate
SMILES[H]/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C10H20N4O2/c1-10(2,3)16-9(15)14-6-4-13(5-7-14)8(11)12/h4-7H2,1-3H3,(H3,11,12)
InChIKeyMJNAHJKRZWPBSX-UHFFFAOYSA-N
MW228.30 g/mol
LogP0.43
Rot. Bonds

About tert-butyl 4-carbamimidoylpiperazine-1-carboxylate

tert-butyl 4-carbamimidoylpiperazine-1-carboxylate (PubChem CID 15197650) has the molecular formula C10H20N4O2 and a molecular weight of 228.30 g/mol. Its IUPAC name is tert-butyl 4-carbamimidoylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-carbamimidoylpiperazine-1-carboxylate
PubChem CID15197650
Molecular FormulaC10H20N4O2
Molecular Weight228.30 g/mol
Exact Mass228.16
IUPAC Nametert-butyl 4-carbamimidoylpiperazine-1-carboxylate
SMILES[H]/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C10H20N4O2/c1-10(2,3)16-9(15)14-6-4-13(5-7-14)8(11)12/h4-7H2,1-3H3,(H3,11,12)
InChIKeyMJNAHJKRZWPBSX-UHFFFAOYSA-N
XLogP0.43
TPSA82.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 50.43
H-Bond Donors ≤ 52
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-carbamimidoylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-carbamimidoylpiperazine-1-carboxylate (CID 15197650) is tert-butyl 4-carbamimidoylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-carbamimidoylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-carbamimidoylpiperazine-1-carboxylate is [H]/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-carbamimidoylpiperazine-1-carboxylate?
The InChIKey is MJNAHJKRZWPBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O2/c1-10(2,3)16-9(15)14-6-4-13(5-7-14)8(11)12/h4-7H2,1-3H3,(H3,11,12).
What are the key properties of tert-butyl 4-carbamimidoylpiperazine-1-carboxylate?
tert-butyl 4-carbamimidoylpiperazine-1-carboxylate has a molecular weight of 228.30 g/mol, XLogP of 0.43, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-carbamimidoylpiperazine-1-carboxylate is sourced from PubChem (CID 15197650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).