tert-butyl 6-pent-1-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate

C15H23NO2 — CID 102223820

IUPACtert-butyl 6-pent-1-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCCCC#CC1=CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO2/c1-5-6-7-10-13-11-8-9-12-16(13)14(17)18-15(2,3)4/h11H,5-6,8-9,12H2,1-4H3
InChIKeyHPMGMZJLXYOXMD-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.70
Rot. Bonds1

About tert-butyl 6-pent-1-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 6-pent-1-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 102223820) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is tert-butyl 6-pent-1-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-pent-1-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID102223820
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nametert-butyl 6-pent-1-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCCCC#CC1=CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO2/c1-5-6-7-10-13-11-8-9-12-16(13)14(17)18-15(2,3)4/h11H,5-6,8-9,12H2,1-4H3
InChIKeyHPMGMZJLXYOXMD-UHFFFAOYSA-N
XLogP3.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.70
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 tert-butyl 6-pent-1-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-pent-1-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate (CID 102223820) is tert-butyl 6-pent-1-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-pent-1-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-pent-1-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate is CCCC#CC1=CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-pent-1-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is HPMGMZJLXYOXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-6-7-10-13-11-8-9-12-16(13)14(17)18-15(2,3)4/h11H,5-6,8-9,12H2,1-4H3.
What are the key properties of tert-butyl 6-pent-1-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 6-pent-1-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 249.35 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-pent-1-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 102223820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).