5-ethynyl-3-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyridine

C12H16N2 — CID 129055677

IUPAC5-ethynyl-3-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyridine
SMILESC#CC1=CC([C@@H]2CCCN2C)CN=C1
InChIInChI=1S/C12H16N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h1,7-8,11-12H,4-6,9H2,2H3/t11?,12-/m0/s1
InChIKeyMHVDMODXYYMGKQ-KIYNQFGBSA-N
MW188.27 g/mol
LogP1.34
Rot. Bonds1

About 5-ethynyl-3-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyridine

5-ethynyl-3-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyridine (PubChem CID 129055677) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 5-ethynyl-3-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyridine.

Molecular Properties

Compound Name5-ethynyl-3-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyridine
PubChem CID129055677
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name5-ethynyl-3-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyridine
SMILESC#CC1=CC([C@@H]2CCCN2C)CN=C1
InChIInChI=1S/C12H16N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h1,7-8,11-12H,4-6,9H2,2H3/t11?,12-/m0/s1
InChIKeyMHVDMODXYYMGKQ-KIYNQFGBSA-N
XLogP1.34
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-ethynyl-3-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyridine?
The IUPAC name of 5-ethynyl-3-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyridine (CID 129055677) is 5-ethynyl-3-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyridine.
What is the SMILES notation for 5-ethynyl-3-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyridine?
The canonical SMILES for 5-ethynyl-3-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyridine is C#CC1=CC([C@@H]2CCCN2C)CN=C1.
What is the InChIKey of 5-ethynyl-3-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyridine?
The InChIKey is MHVDMODXYYMGKQ-KIYNQFGBSA-N. The full InChI is InChI=1S/C12H16N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h1,7-8,11-12H,4-6,9H2,2H3/t11?,12-/m0/s1.
What are the key properties of 5-ethynyl-3-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyridine?
5-ethynyl-3-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyridine has a molecular weight of 188.27 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-3-[(2S)-1-methylpyrrolidin-2-yl]-2,3-dihydropyridine is sourced from PubChem (CID 129055677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).