1-(1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-2-methoxyethanone

C11H21N2O2+ — CID 167376123

IUPAC1-(1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-2-methoxyethanone
SMILESCOCC(=O)N1CC=[N+](C(C)(C)C)CC1
InChIInChI=1S/C11H21N2O2/c1-11(2,3)13-7-5-12(6-8-13)10(14)9-15-4/h7H,5-6,8-9H2,1-4H3/q+1
InChIKeyRNZLVFIKQNMSGB-UHFFFAOYSA-N
MW213.30 g/mol
LogP0.36
Rot. Bonds2

About 1-(1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-2-methoxyethanone

1-(1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-2-methoxyethanone (PubChem CID 167376123) has the molecular formula C11H21N2O2+ and a molecular weight of 213.30 g/mol. Its IUPAC name is 1-(1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-2-methoxyethanone.

Molecular Properties

Compound Name1-(1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-2-methoxyethanone
PubChem CID167376123
Molecular FormulaC11H21N2O2+
Molecular Weight213.30 g/mol
Exact Mass213.16
IUPAC Name1-(1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-2-methoxyethanone
SMILESCOCC(=O)N1CC=[N+](C(C)(C)C)CC1
InChIInChI=1S/C11H21N2O2/c1-11(2,3)13-7-5-12(6-8-13)10(14)9-15-4/h7H,5-6,8-9H2,1-4H3/q+1
InChIKeyRNZLVFIKQNMSGB-UHFFFAOYSA-N
XLogP0.36
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 50.36
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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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-2-methoxyethanone?
The IUPAC name of 1-(1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-2-methoxyethanone (CID 167376123) is 1-(1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-2-methoxyethanone.
What is the SMILES notation for 1-(1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-2-methoxyethanone?
The canonical SMILES for 1-(1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-2-methoxyethanone is COCC(=O)N1CC=[N+](C(C)(C)C)CC1.
What is the InChIKey of 1-(1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-2-methoxyethanone?
The InChIKey is RNZLVFIKQNMSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N2O2/c1-11(2,3)13-7-5-12(6-8-13)10(14)9-15-4/h7H,5-6,8-9H2,1-4H3/q+1.
What are the key properties of 1-(1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-2-methoxyethanone?
1-(1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-2-methoxyethanone has a molecular weight of 213.30 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)-2-methoxyethanone is sourced from PubChem (CID 167376123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).