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

C8H13NO2 — CID 54131508

IUPAC(1-methyl-3,6-dihydro-2H-pyridin-3-yl) acetate
SMILESCC(=O)OC1C=CCN(C)C1
InChIInChI=1S/C8H13NO2/c1-7(10)11-8-4-3-5-9(2)6-8/h3-4,8H,5-6H2,1-2H3
InChIKeyNUSANDVHPIYSBF-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.42
Rot. Bonds1

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

(1-methyl-3,6-dihydro-2H-pyridin-3-yl) acetate (PubChem CID 54131508) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (1-methyl-3,6-dihydro-2H-pyridin-3-yl) acetate.

Molecular Properties

Compound Name(1-methyl-3,6-dihydro-2H-pyridin-3-yl) acetate
PubChem CID54131508
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(1-methyl-3,6-dihydro-2H-pyridin-3-yl) acetate
SMILESCC(=O)OC1C=CCN(C)C1
InChIInChI=1S/C8H13NO2/c1-7(10)11-8-4-3-5-9(2)6-8/h3-4,8H,5-6H2,1-2H3
InChIKeyNUSANDVHPIYSBF-UHFFFAOYSA-N
XLogP0.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-3,6-dihydro-2H-pyridin-3-yl) acetate?
The IUPAC name of (1-methyl-3,6-dihydro-2H-pyridin-3-yl) acetate (CID 54131508) is (1-methyl-3,6-dihydro-2H-pyridin-3-yl) acetate.
What is the SMILES notation for (1-methyl-3,6-dihydro-2H-pyridin-3-yl) acetate?
The canonical SMILES for (1-methyl-3,6-dihydro-2H-pyridin-3-yl) acetate is CC(=O)OC1C=CCN(C)C1.
What is the InChIKey of (1-methyl-3,6-dihydro-2H-pyridin-3-yl) acetate?
The InChIKey is NUSANDVHPIYSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-7(10)11-8-4-3-5-9(2)6-8/h3-4,8H,5-6H2,1-2H3.
What are the key properties of (1-methyl-3,6-dihydro-2H-pyridin-3-yl) acetate?
(1-methyl-3,6-dihydro-2H-pyridin-3-yl) acetate has a molecular weight of 155.20 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3,6-dihydro-2H-pyridin-3-yl) acetate is sourced from PubChem (CID 54131508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).