tert-butyl 1,2,3,6-tetrahydropyrazin-4-ium-4-carboxylate

C9H17N2O2+ — CID 58277214

IUPACtert-butyl 1,2,3,6-tetrahydropyrazin-4-ium-4-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1=CCNCC1
InChIInChI=1S/C9H17N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11/h6,10H,4-5,7H2,1-3H3/q+1
InChIKeyGWJLMYKFZRZJJS-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.61
Rot. Bonds

About tert-butyl 1,2,3,6-tetrahydropyrazin-4-ium-4-carboxylate

tert-butyl 1,2,3,6-tetrahydropyrazin-4-ium-4-carboxylate (PubChem CID 58277214) has the molecular formula C9H17N2O2+ and a molecular weight of 185.25 g/mol. Its IUPAC name is tert-butyl 1,2,3,6-tetrahydropyrazin-4-ium-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,2,3,6-tetrahydropyrazin-4-ium-4-carboxylate
PubChem CID58277214
Molecular FormulaC9H17N2O2+
Molecular Weight185.25 g/mol
Exact Mass185.13
IUPAC Nametert-butyl 1,2,3,6-tetrahydropyrazin-4-ium-4-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1=CCNCC1
InChIInChI=1S/C9H17N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11/h6,10H,4-5,7H2,1-3H3/q+1
InChIKeyGWJLMYKFZRZJJS-UHFFFAOYSA-N
XLogP0.61
TPSA41.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,2,3,6-tetrahydropyrazin-4-ium-4-carboxylate?
The IUPAC name of tert-butyl 1,2,3,6-tetrahydropyrazin-4-ium-4-carboxylate (CID 58277214) is tert-butyl 1,2,3,6-tetrahydropyrazin-4-ium-4-carboxylate.
What is the SMILES notation for tert-butyl 1,2,3,6-tetrahydropyrazin-4-ium-4-carboxylate?
The canonical SMILES for tert-butyl 1,2,3,6-tetrahydropyrazin-4-ium-4-carboxylate is CC(C)(C)OC(=O)[N+]1=CCNCC1.
What is the InChIKey of tert-butyl 1,2,3,6-tetrahydropyrazin-4-ium-4-carboxylate?
The InChIKey is GWJLMYKFZRZJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11/h6,10H,4-5,7H2,1-3H3/q+1.
What are the key properties of tert-butyl 1,2,3,6-tetrahydropyrazin-4-ium-4-carboxylate?
tert-butyl 1,2,3,6-tetrahydropyrazin-4-ium-4-carboxylate has a molecular weight of 185.25 g/mol, XLogP of 0.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,2,3,6-tetrahydropyrazin-4-ium-4-carboxylate is sourced from PubChem (CID 58277214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).