3-ethynyl-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine

C13H16N2O — CID 11413286

IUPAC3-ethynyl-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine
SMILESC#Cc1cncc(OC[C@@H]2CCCN2C)c1
InChIInChI=1S/C13H16N2O/c1-3-11-7-13(9-14-8-11)16-10-12-5-4-6-15(12)2/h1,7-9,12H,4-6,10H2,2H3/t12-/m0/s1
InChIKeyZDTSCWZPUHXKPB-LBPRGKRZSA-N
MW216.28 g/mol
LogP1.54
Rot. Bonds3

About 3-ethynyl-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine

3-ethynyl-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine (PubChem CID 11413286) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-ethynyl-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine.

Molecular Properties

Compound Name3-ethynyl-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine
PubChem CID11413286
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-ethynyl-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine
SMILESC#Cc1cncc(OC[C@@H]2CCCN2C)c1
InChIInChI=1S/C13H16N2O/c1-3-11-7-13(9-14-8-11)16-10-12-5-4-6-15(12)2/h1,7-9,12H,4-6,10H2,2H3/t12-/m0/s1
InChIKeyZDTSCWZPUHXKPB-LBPRGKRZSA-N
XLogP1.54
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine?
The IUPAC name of 3-ethynyl-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine (CID 11413286) is 3-ethynyl-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine.
What is the SMILES notation for 3-ethynyl-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine?
The canonical SMILES for 3-ethynyl-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine is C#Cc1cncc(OC[C@@H]2CCCN2C)c1.
What is the InChIKey of 3-ethynyl-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine?
The InChIKey is ZDTSCWZPUHXKPB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N2O/c1-3-11-7-13(9-14-8-11)16-10-12-5-4-6-15(12)2/h1,7-9,12H,4-6,10H2,2H3/t12-/m0/s1.
What are the key properties of 3-ethynyl-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine?
3-ethynyl-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine has a molecular weight of 216.28 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine is sourced from PubChem (CID 11413286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).