methyl 2-[1-(1-cyclobutylpyridin-1-ium-4-yl)ethoxy]pyridine-3-carboxylate

C18H21N2O3+ — CID 91801314

IUPACmethyl 2-[1-(1-cyclobutylpyridin-1-ium-4-yl)ethoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1OC(C)c1cc[n+](C2CCC2)cc1
InChIInChI=1S/C18H21N2O3/c1-13(14-8-11-20(12-9-14)15-5-3-6-15)23-17-16(18(21)22-2)7-4-10-19-17/h4,7-13,15H,3,5-6H2,1-2H3/q+1
InChIKeyXQEVUGYDLPFMMY-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.02
Rot. Bonds5

About methyl 2-[1-(1-cyclobutylpyridin-1-ium-4-yl)ethoxy]pyridine-3-carboxylate

methyl 2-[1-(1-cyclobutylpyridin-1-ium-4-yl)ethoxy]pyridine-3-carboxylate (PubChem CID 91801314) has the molecular formula C18H21N2O3+ and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 2-[1-(1-cyclobutylpyridin-1-ium-4-yl)ethoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(1-cyclobutylpyridin-1-ium-4-yl)ethoxy]pyridine-3-carboxylate
PubChem CID91801314
Molecular FormulaC18H21N2O3+
Molecular Weight313.38 g/mol
Exact Mass313.15
IUPAC Namemethyl 2-[1-(1-cyclobutylpyridin-1-ium-4-yl)ethoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1OC(C)c1cc[n+](C2CCC2)cc1
InChIInChI=1S/C18H21N2O3/c1-13(14-8-11-20(12-9-14)15-5-3-6-15)23-17-16(18(21)22-2)7-4-10-19-17/h4,7-13,15H,3,5-6H2,1-2H3/q+1
InChIKeyXQEVUGYDLPFMMY-UHFFFAOYSA-N
XLogP3.02
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 2-[1-(1-cyclobutylpyridin-1-ium-4-yl)ethoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[1-(1-cyclobutylpyridin-1-ium-4-yl)ethoxy]pyridine-3-carboxylate (CID 91801314) is methyl 2-[1-(1-cyclobutylpyridin-1-ium-4-yl)ethoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[1-(1-cyclobutylpyridin-1-ium-4-yl)ethoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[1-(1-cyclobutylpyridin-1-ium-4-yl)ethoxy]pyridine-3-carboxylate is COC(=O)c1cccnc1OC(C)c1cc[n+](C2CCC2)cc1.
What is the InChIKey of methyl 2-[1-(1-cyclobutylpyridin-1-ium-4-yl)ethoxy]pyridine-3-carboxylate?
The InChIKey is XQEVUGYDLPFMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N2O3/c1-13(14-8-11-20(12-9-14)15-5-3-6-15)23-17-16(18(21)22-2)7-4-10-19-17/h4,7-13,15H,3,5-6H2,1-2H3/q+1.
What are the key properties of methyl 2-[1-(1-cyclobutylpyridin-1-ium-4-yl)ethoxy]pyridine-3-carboxylate?
methyl 2-[1-(1-cyclobutylpyridin-1-ium-4-yl)ethoxy]pyridine-3-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(1-cyclobutylpyridin-1-ium-4-yl)ethoxy]pyridine-3-carboxylate is sourced from PubChem (CID 91801314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).