1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone

C12H21NO2 — CID 58547259

IUPAC1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone
SMILESCOCC(=O)N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C12H21NO2/c1-12(2,3)10-5-7-13(8-6-10)11(14)9-15-4/h5H,6-9H2,1-4H3
InChIKeyHJKNEYKGQAWKJF-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.84
Rot. Bonds2

About 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone

1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone (PubChem CID 58547259) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone.

Molecular Properties

Compound Name1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone
PubChem CID58547259
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone
SMILESCOCC(=O)N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C12H21NO2/c1-12(2,3)10-5-7-13(8-6-10)11(14)9-15-4/h5H,6-9H2,1-4H3
InChIKeyHJKNEYKGQAWKJF-UHFFFAOYSA-N
XLogP1.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone?
The IUPAC name of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone (CID 58547259) is 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone.
What is the SMILES notation for 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone?
The canonical SMILES for 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone is COCC(=O)N1CC=C(C(C)(C)C)CC1.
What is the InChIKey of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone?
The InChIKey is HJKNEYKGQAWKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-12(2,3)10-5-7-13(8-6-10)11(14)9-15-4/h5H,6-9H2,1-4H3.
What are the key properties of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone?
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone has a molecular weight of 211.30 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxyethanone is sourced from PubChem (CID 58547259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).