tert-butyl 4-methanidylpiperazin-4-ium-1-carboxylate

C10H20N2O2 — CID 23545749

IUPACtert-butyl 4-methanidylpiperazin-4-ium-1-carboxylate
SMILES[CH2-][NH+]1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-7-5-11(4)6-8-12/h11H,4-8H2,1-3H3
InChIKeyCWJCHJHMKBFZEO-UHFFFAOYSA-N
MW200.28 g/mol
LogP-0.09
Rot. Bonds

About tert-butyl 4-methanidylpiperazin-4-ium-1-carboxylate

tert-butyl 4-methanidylpiperazin-4-ium-1-carboxylate (PubChem CID 23545749) has the molecular formula C10H20N2O2 and a molecular weight of 200.28 g/mol. Its IUPAC name is tert-butyl 4-methanidylpiperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methanidylpiperazin-4-ium-1-carboxylate
PubChem CID23545749
Molecular FormulaC10H20N2O2
Molecular Weight200.28 g/mol
Exact Mass200.15
IUPAC Nametert-butyl 4-methanidylpiperazin-4-ium-1-carboxylate
SMILES[CH2-][NH+]1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-7-5-11(4)6-8-12/h11H,4-8H2,1-3H3
InChIKeyCWJCHJHMKBFZEO-UHFFFAOYSA-N
XLogP-0.09
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methanidylpiperazin-4-ium-1-carboxylate?
The IUPAC name of tert-butyl 4-methanidylpiperazin-4-ium-1-carboxylate (CID 23545749) is tert-butyl 4-methanidylpiperazin-4-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methanidylpiperazin-4-ium-1-carboxylate?
The canonical SMILES for tert-butyl 4-methanidylpiperazin-4-ium-1-carboxylate is [CH2-][NH+]1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-methanidylpiperazin-4-ium-1-carboxylate?
The InChIKey is CWJCHJHMKBFZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-7-5-11(4)6-8-12/h11H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-methanidylpiperazin-4-ium-1-carboxylate?
tert-butyl 4-methanidylpiperazin-4-ium-1-carboxylate has a molecular weight of 200.28 g/mol, XLogP of -0.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methanidylpiperazin-4-ium-1-carboxylate is sourced from PubChem (CID 23545749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).