methyl 2,3,4,5-tetrahydropyridine-6-carboperoxoate

C7H11NO3 — CID 143932133

IUPACmethyl 2,3,4,5-tetrahydropyridine-6-carboperoxoate
SMILESCOOC(=O)C1=NCCCC1
InChIInChI=1S/C7H11NO3/c1-10-11-7(9)6-4-2-3-5-8-6/h2-5H2,1H3
InChIKeyOPWXGXYGJWRYOP-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.72
Rot. Bonds2

About methyl 2,3,4,5-tetrahydropyridine-6-carboperoxoate

methyl 2,3,4,5-tetrahydropyridine-6-carboperoxoate (PubChem CID 143932133) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is methyl 2,3,4,5-tetrahydropyridine-6-carboperoxoate.

Molecular Properties

Compound Namemethyl 2,3,4,5-tetrahydropyridine-6-carboperoxoate
PubChem CID143932133
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namemethyl 2,3,4,5-tetrahydropyridine-6-carboperoxoate
SMILESCOOC(=O)C1=NCCCC1
InChIInChI=1S/C7H11NO3/c1-10-11-7(9)6-4-2-3-5-8-6/h2-5H2,1H3
InChIKeyOPWXGXYGJWRYOP-UHFFFAOYSA-N
XLogP0.72
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4,5-tetrahydropyridine-6-carboperoxoate?
The IUPAC name of methyl 2,3,4,5-tetrahydropyridine-6-carboperoxoate (CID 143932133) is methyl 2,3,4,5-tetrahydropyridine-6-carboperoxoate.
What is the SMILES notation for methyl 2,3,4,5-tetrahydropyridine-6-carboperoxoate?
The canonical SMILES for methyl 2,3,4,5-tetrahydropyridine-6-carboperoxoate is COOC(=O)C1=NCCCC1.
What is the InChIKey of methyl 2,3,4,5-tetrahydropyridine-6-carboperoxoate?
The InChIKey is OPWXGXYGJWRYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-10-11-7(9)6-4-2-3-5-8-6/h2-5H2,1H3.
What are the key properties of methyl 2,3,4,5-tetrahydropyridine-6-carboperoxoate?
methyl 2,3,4,5-tetrahydropyridine-6-carboperoxoate has a molecular weight of 157.17 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4,5-tetrahydropyridine-6-carboperoxoate is sourced from PubChem (CID 143932133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).