2-acetyloxyethyl 1,2,3,6-tetrahydropyridine-4-carboxylate

C10H15NO4 — CID 70609905

IUPAC2-acetyloxyethyl 1,2,3,6-tetrahydropyridine-4-carboxylate
SMILESCC(=O)OCCOC(=O)C1=CCNCC1
InChIInChI=1S/C10H15NO4/c1-8(12)14-6-7-15-10(13)9-2-4-11-5-3-9/h2,11H,3-7H2,1H3
InChIKeyZVSGECQFOKUCHC-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.01
Rot. Bonds4

About 2-acetyloxyethyl 1,2,3,6-tetrahydropyridine-4-carboxylate

2-acetyloxyethyl 1,2,3,6-tetrahydropyridine-4-carboxylate (PubChem CID 70609905) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 2-acetyloxyethyl 1,2,3,6-tetrahydropyridine-4-carboxylate.

Molecular Properties

Compound Name2-acetyloxyethyl 1,2,3,6-tetrahydropyridine-4-carboxylate
PubChem CID70609905
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name2-acetyloxyethyl 1,2,3,6-tetrahydropyridine-4-carboxylate
SMILESCC(=O)OCCOC(=O)C1=CCNCC1
InChIInChI=1S/C10H15NO4/c1-8(12)14-6-7-15-10(13)9-2-4-11-5-3-9/h2,11H,3-7H2,1H3
InChIKeyZVSGECQFOKUCHC-UHFFFAOYSA-N
XLogP0.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl 1,2,3,6-tetrahydropyridine-4-carboxylate?
The IUPAC name of 2-acetyloxyethyl 1,2,3,6-tetrahydropyridine-4-carboxylate (CID 70609905) is 2-acetyloxyethyl 1,2,3,6-tetrahydropyridine-4-carboxylate.
What is the SMILES notation for 2-acetyloxyethyl 1,2,3,6-tetrahydropyridine-4-carboxylate?
The canonical SMILES for 2-acetyloxyethyl 1,2,3,6-tetrahydropyridine-4-carboxylate is CC(=O)OCCOC(=O)C1=CCNCC1.
What is the InChIKey of 2-acetyloxyethyl 1,2,3,6-tetrahydropyridine-4-carboxylate?
The InChIKey is ZVSGECQFOKUCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-8(12)14-6-7-15-10(13)9-2-4-11-5-3-9/h2,11H,3-7H2,1H3.
What are the key properties of 2-acetyloxyethyl 1,2,3,6-tetrahydropyridine-4-carboxylate?
2-acetyloxyethyl 1,2,3,6-tetrahydropyridine-4-carboxylate has a molecular weight of 213.23 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl 1,2,3,6-tetrahydropyridine-4-carboxylate is sourced from PubChem (CID 70609905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).