1,2,3,6-tetrahydropyridin-3-yl acetate

C7H11NO2 — CID 150697224

IUPAC1,2,3,6-tetrahydropyridin-3-yl acetate
SMILESCC(=O)OC1C=CCNC1
InChIInChI=1S/C7H11NO2/c1-6(9)10-7-3-2-4-8-5-7/h2-3,7-8H,4-5H2,1H3
InChIKeyJLCFWBPBXKDDTI-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.08
Rot. Bonds1

About 1,2,3,6-tetrahydropyridin-3-yl acetate

1,2,3,6-tetrahydropyridin-3-yl acetate (PubChem CID 150697224) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 1,2,3,6-tetrahydropyridin-3-yl acetate.

Molecular Properties

Compound Name1,2,3,6-tetrahydropyridin-3-yl acetate
PubChem CID150697224
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name1,2,3,6-tetrahydropyridin-3-yl acetate
SMILESCC(=O)OC1C=CCNC1
InChIInChI=1S/C7H11NO2/c1-6(9)10-7-3-2-4-8-5-7/h2-3,7-8H,4-5H2,1H3
InChIKeyJLCFWBPBXKDDTI-UHFFFAOYSA-N
XLogP0.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.08
H-Bond Donors ≤ 51
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 1,2,3,6-tetrahydropyridin-3-yl acetate?
The IUPAC name of 1,2,3,6-tetrahydropyridin-3-yl acetate (CID 150697224) is 1,2,3,6-tetrahydropyridin-3-yl acetate.
What is the SMILES notation for 1,2,3,6-tetrahydropyridin-3-yl acetate?
The canonical SMILES for 1,2,3,6-tetrahydropyridin-3-yl acetate is CC(=O)OC1C=CCNC1.
What is the InChIKey of 1,2,3,6-tetrahydropyridin-3-yl acetate?
The InChIKey is JLCFWBPBXKDDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-6(9)10-7-3-2-4-8-5-7/h2-3,7-8H,4-5H2,1H3.
What are the key properties of 1,2,3,6-tetrahydropyridin-3-yl acetate?
1,2,3,6-tetrahydropyridin-3-yl acetate has a molecular weight of 141.17 g/mol, XLogP of 0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6-tetrahydropyridin-3-yl acetate is sourced from PubChem (CID 150697224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).