[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl] acetate

C9H13NO3 — CID 140988547

IUPAC[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CC=CCC1
InChIInChI=1S/C9H13NO3/c1-8(11)13-7-9(12)10-5-3-2-4-6-10/h2-3H,4-7H2,1H3
InChIKeyJLEJKRLTBDLJOW-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.34
Rot. Bonds2

About [2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl] acetate

[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl] acetate (PubChem CID 140988547) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is [2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl] acetate
PubChem CID140988547
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CC=CCC1
InChIInChI=1S/C9H13NO3/c1-8(11)13-7-9(12)10-5-3-2-4-6-10/h2-3H,4-7H2,1H3
InChIKeyJLEJKRLTBDLJOW-UHFFFAOYSA-N
XLogP0.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl] acetate?
The IUPAC name of [2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl] acetate (CID 140988547) is [2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl] acetate.
What is the SMILES notation for [2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl] acetate?
The canonical SMILES for [2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl] acetate is CC(=O)OCC(=O)N1CC=CCC1.
What is the InChIKey of [2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl] acetate?
The InChIKey is JLEJKRLTBDLJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-8(11)13-7-9(12)10-5-3-2-4-6-10/h2-3H,4-7H2,1H3.
What are the key properties of [2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl] acetate?
[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl] acetate has a molecular weight of 183.21 g/mol, XLogP of 0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl] acetate is sourced from PubChem (CID 140988547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).