2-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine acetate

C13H20N2O2 — CID 171440169

IUPAC2-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine acetate
SMILESCC(=O)[O-].Cc1ncccc1[C@@H]1CCC[NH+]1C
InChIInChI=1S/C11H16N2.C2H4O2/c1-9-10(5-3-7-12-9)11-6-4-8-13(11)2;1-2(3)4/h3,5,7,11H,4,6,8H2,1-2H3;1H3,(H,3,4)/t11-;/m0./s1
InChIKeyARGCLVUCMPYSPP-MERQFXBCSA-N
MW236.31 g/mol
LogP-0.50
Rot. Bonds1

About 2-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine acetate

2-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine acetate (PubChem CID 171440169) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine acetate.

Molecular Properties

Compound Name2-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine acetate
PubChem CID171440169
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine acetate
SMILESCC(=O)[O-].Cc1ncccc1[C@@H]1CCC[NH+]1C
InChIInChI=1S/C11H16N2.C2H4O2/c1-9-10(5-3-7-12-9)11-6-4-8-13(11)2;1-2(3)4/h3,5,7,11H,4,6,8H2,1-2H3;1H3,(H,3,4)/t11-;/m0./s1
InChIKeyARGCLVUCMPYSPP-MERQFXBCSA-N
XLogP-0.50
TPSA57.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine acetate?
The IUPAC name of 2-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine acetate (CID 171440169) is 2-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine acetate.
What is the SMILES notation for 2-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine acetate?
The canonical SMILES for 2-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine acetate is CC(=O)[O-].Cc1ncccc1[C@@H]1CCC[NH+]1C.
What is the InChIKey of 2-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine acetate?
The InChIKey is ARGCLVUCMPYSPP-MERQFXBCSA-N. The full InChI is InChI=1S/C11H16N2.C2H4O2/c1-9-10(5-3-7-12-9)11-6-4-8-13(11)2;1-2(3)4/h3,5,7,11H,4,6,8H2,1-2H3;1H3,(H,3,4)/t11-;/m0./s1.
What are the key properties of 2-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine acetate?
2-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine acetate has a molecular weight of 236.31 g/mol, XLogP of -0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine acetate is sourced from PubChem (CID 171440169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).