tert-butyl 4-(2-pyridin-4-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C17H20N2O2 — CID 134362481

IUPACtert-butyl 4-(2-pyridin-4-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(C#Cc2ccncc2)CC1
InChIInChI=1S/C17H20N2O2/c1-17(2,3)21-16(20)19-12-8-15(9-13-19)5-4-14-6-10-18-11-7-14/h6-8,10-11H,9,12-13H2,1-3H3
InChIKeyCRSRUJYUXUFCRZ-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.00
Rot. Bonds

About tert-butyl 4-(2-pyridin-4-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(2-pyridin-4-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 134362481) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is tert-butyl 4-(2-pyridin-4-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-pyridin-4-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID134362481
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Nametert-butyl 4-(2-pyridin-4-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(C#Cc2ccncc2)CC1
InChIInChI=1S/C17H20N2O2/c1-17(2,3)21-16(20)19-12-8-15(9-13-19)5-4-14-6-10-18-11-7-14/h6-8,10-11H,9,12-13H2,1-3H3
InChIKeyCRSRUJYUXUFCRZ-UHFFFAOYSA-N
XLogP3.00
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-[(pyridin-4-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954196
tert-butyl 4-stannyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174476603
tert-butyl 4-dimethylphosphoryl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154727855
tert-butyl 4-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58913408
tert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 105484057
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654
tert-butyl 2-(2-pyridin-4-ylethynyl)piperidine-1-carboxylate
CID 130758631
ditert-butyl 3,6-bis(2-pyridin-4-ylethynyl)benzene-1,2-dicarboxylate
CID 102527258
tert-butyl 4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129128688
tert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 21070952
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-pyridin-4-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-pyridin-4-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 134362481) is tert-butyl 4-(2-pyridin-4-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-pyridin-4-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-pyridin-4-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(C#Cc2ccncc2)CC1.
What is the InChIKey of tert-butyl 4-(2-pyridin-4-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CRSRUJYUXUFCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-17(2,3)21-16(20)19-12-8-15(9-13-19)5-4-14-6-10-18-11-7-14/h6-8,10-11H,9,12-13H2,1-3H3.
What are the key properties of tert-butyl 4-(2-pyridin-4-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(2-pyridin-4-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-pyridin-4-ylethynyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 134362481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).