tert-butyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate

C12H22NO2+ — CID 101221053

IUPACtert-butyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate
SMILESCC(C)(C)OC(=O)C[N+]1(C)CC=CCC1
InChIInChI=1S/C12H22NO2/c1-12(2,3)15-11(14)10-13(4)8-6-5-7-9-13/h5-6H,7-10H2,1-4H3/q+1
InChIKeyZBJNKRFEWPOVNC-UHFFFAOYSA-N
MW212.31 g/mol
LogP1.73
Rot. Bonds2

About tert-butyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate

tert-butyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate (PubChem CID 101221053) has the molecular formula C12H22NO2+ and a molecular weight of 212.31 g/mol. Its IUPAC name is tert-butyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate
PubChem CID101221053
Molecular FormulaC12H22NO2+
Molecular Weight212.31 g/mol
Exact Mass212.16
IUPAC Nametert-butyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate
SMILESCC(C)(C)OC(=O)C[N+]1(C)CC=CCC1
InChIInChI=1S/C12H22NO2/c1-12(2,3)15-11(14)10-13(4)8-6-5-7-9-13/h5-6H,7-10H2,1-4H3/q+1
InChIKeyZBJNKRFEWPOVNC-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate?
The IUPAC name of tert-butyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate (CID 101221053) is tert-butyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate is CC(C)(C)OC(=O)C[N+]1(C)CC=CCC1.
What is the InChIKey of tert-butyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate?
The InChIKey is ZBJNKRFEWPOVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NO2/c1-12(2,3)15-11(14)10-13(4)8-6-5-7-9-13/h5-6H,7-10H2,1-4H3/q+1.
What are the key properties of tert-butyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate?
tert-butyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate has a molecular weight of 212.31 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate is sourced from PubChem (CID 101221053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).