but-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate

C11H15NO2 — CID 4214594

IUPACbut-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCC#CCOC(=O)C1=CCCN(C)C1
InChIInChI=1S/C11H15NO2/c1-3-4-8-14-11(13)10-6-5-7-12(2)9-10/h6H,5,7-9H2,1-2H3
InChIKeyLBFWTPRSXIRKMZ-UHFFFAOYSA-N
MW193.25 g/mol
LogP0.81
Rot. Bonds2

About but-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate

but-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 4214594) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is but-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namebut-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID4214594
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Namebut-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCC#CCOC(=O)C1=CCCN(C)C1
InChIInChI=1S/C11H15NO2/c1-3-4-8-14-11(13)10-6-5-7-12(2)9-10/h6H,5,7-9H2,1-2H3
InChIKeyLBFWTPRSXIRKMZ-UHFFFAOYSA-N
XLogP0.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 50.81
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 but-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of but-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 4214594) is but-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for but-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for but-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate is CC#CCOC(=O)C1=CCCN(C)C1.
What is the InChIKey of but-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is LBFWTPRSXIRKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-3-4-8-14-11(13)10-6-5-7-12(2)9-10/h6H,5,7-9H2,1-2H3.
What are the key properties of but-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate?
but-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 193.25 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 4214594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).