tert-butyl 1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate

C13H25N2O2+ — CID 140893061

IUPACtert-butyl 1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=[N+](C(C)(C)C)CC1
InChIInChI=1S/C13H25N2O2/c1-12(2,3)15-9-7-14(8-10-15)11(16)17-13(4,5)6/h9H,7-8,10H2,1-6H3/q+1
InChIKeyDTBFYPJKAVKUCX-UHFFFAOYSA-N
MW241.35 g/mol
LogP2.12
Rot. Bonds

About tert-butyl 1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate

tert-butyl 1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate (PubChem CID 140893061) has the molecular formula C13H25N2O2+ and a molecular weight of 241.35 g/mol. Its IUPAC name is tert-butyl 1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
PubChem CID140893061
Molecular FormulaC13H25N2O2+
Molecular Weight241.35 g/mol
Exact Mass241.19
IUPAC Nametert-butyl 1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=[N+](C(C)(C)C)CC1
InChIInChI=1S/C13H25N2O2/c1-12(2,3)15-9-7-14(8-10-15)11(16)17-13(4,5)6/h9H,7-8,10H2,1-6H3/q+1
InChIKeyDTBFYPJKAVKUCX-UHFFFAOYSA-N
XLogP2.12
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.35
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-(3-methoxycyclobutyl)methanone
CID 140802684
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?
The IUPAC name of tert-butyl 1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate (CID 140893061) is tert-butyl 1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate.
What is the SMILES notation for tert-butyl 1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?
The canonical SMILES for tert-butyl 1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate is CC(C)(C)OC(=O)N1CC=[N+](C(C)(C)C)CC1.
What is the InChIKey of tert-butyl 1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?
The InChIKey is DTBFYPJKAVKUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N2O2/c1-12(2,3)15-9-7-14(8-10-15)11(16)17-13(4,5)6/h9H,7-8,10H2,1-6H3/q+1.
What are the key properties of tert-butyl 1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate?
tert-butyl 1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate has a molecular weight of 241.35 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate is sourced from PubChem (CID 140893061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).