(4-methoxy-2-methylpyridin-1-ium-1-yl) piperidine-1-carboxylate

C13H19N2O3+ — CID 3244100

IUPAC(4-methoxy-2-methylpyridin-1-ium-1-yl) piperidine-1-carboxylate
SMILESCOc1cc[n+](OC(=O)N2CCCCC2)c(C)c1
InChIInChI=1S/C13H19N2O3/c1-11-10-12(17-2)6-9-15(11)18-13(16)14-7-4-3-5-8-14/h6,9-10H,3-5,7-8H2,1-2H3/q+1
InChIKeySHRPJEQYLNGXDG-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.33
Rot. Bonds2

About (4-methoxy-2-methylpyridin-1-ium-1-yl) piperidine-1-carboxylate

(4-methoxy-2-methylpyridin-1-ium-1-yl) piperidine-1-carboxylate (PubChem CID 3244100) has the molecular formula C13H19N2O3+ and a molecular weight of 251.31 g/mol. Its IUPAC name is (4-methoxy-2-methylpyridin-1-ium-1-yl) piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxy-2-methylpyridin-1-ium-1-yl) piperidine-1-carboxylate
PubChem CID3244100
Molecular FormulaC13H19N2O3+
Molecular Weight251.31 g/mol
Exact Mass251.14
IUPAC Name(4-methoxy-2-methylpyridin-1-ium-1-yl) piperidine-1-carboxylate
SMILESCOc1cc[n+](OC(=O)N2CCCCC2)c(C)c1
InChIInChI=1S/C13H19N2O3/c1-11-10-12(17-2)6-9-15(11)18-13(16)14-7-4-3-5-8-14/h6,9-10H,3-5,7-8H2,1-2H3/q+1
InChIKeySHRPJEQYLNGXDG-UHFFFAOYSA-N
XLogP1.33
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-methylpyridin-1-ium-1-yl) piperidine-1-carboxylate?
The IUPAC name of (4-methoxy-2-methylpyridin-1-ium-1-yl) piperidine-1-carboxylate (CID 3244100) is (4-methoxy-2-methylpyridin-1-ium-1-yl) piperidine-1-carboxylate.
What is the SMILES notation for (4-methoxy-2-methylpyridin-1-ium-1-yl) piperidine-1-carboxylate?
The canonical SMILES for (4-methoxy-2-methylpyridin-1-ium-1-yl) piperidine-1-carboxylate is COc1cc[n+](OC(=O)N2CCCCC2)c(C)c1.
What is the InChIKey of (4-methoxy-2-methylpyridin-1-ium-1-yl) piperidine-1-carboxylate?
The InChIKey is SHRPJEQYLNGXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N2O3/c1-11-10-12(17-2)6-9-15(11)18-13(16)14-7-4-3-5-8-14/h6,9-10H,3-5,7-8H2,1-2H3/q+1.
What are the key properties of (4-methoxy-2-methylpyridin-1-ium-1-yl) piperidine-1-carboxylate?
(4-methoxy-2-methylpyridin-1-ium-1-yl) piperidine-1-carboxylate has a molecular weight of 251.31 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-methylpyridin-1-ium-1-yl) piperidine-1-carboxylate is sourced from PubChem (CID 3244100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).