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

C13H23NO2 — CID 58547662

IUPAC1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one
SMILESCOC(C)C(=O)N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C13H23NO2/c1-10(16-5)12(15)14-8-6-11(7-9-14)13(2,3)4/h6,10H,7-9H2,1-5H3
InChIKeyMOLZIRCUSQKEAH-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.23
Rot. Bonds2

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

1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one (PubChem CID 58547662) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one.

Molecular Properties

Compound Name1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one
PubChem CID58547662
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one
SMILESCOC(C)C(=O)N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C13H23NO2/c1-10(16-5)12(15)14-8-6-11(7-9-14)13(2,3)4/h6,10H,7-9H2,1-5H3
InChIKeyMOLZIRCUSQKEAH-UHFFFAOYSA-N
XLogP2.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.23
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-methoxypropan-1-one?
The IUPAC name of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one (CID 58547662) is 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one.
What is the SMILES notation for 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one?
The canonical SMILES for 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one is COC(C)C(=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-methoxypropan-1-one?
The InChIKey is MOLZIRCUSQKEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10(16-5)12(15)14-8-6-11(7-9-14)13(2,3)4/h6,10H,7-9H2,1-5H3.
What are the key properties of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one?
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-methoxypropan-1-one has a molecular weight of 225.33 g/mol, XLogP of 2.23, 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-methoxypropan-1-one is sourced from PubChem (CID 58547662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).