tert-butyl 4-imidazol-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate

C13H19N3O2 — CID 70078381

IUPACtert-butyl 4-imidazol-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(n2ccnc2)CC1
InChIInChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)15-7-4-11(5-8-15)16-9-6-14-10-16/h4,6,9-10H,5,7-8H2,1-3H3
InChIKeyNLGHCAGQCLEIFM-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.36
Rot. Bonds1

About tert-butyl 4-imidazol-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-imidazol-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 70078381) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl 4-imidazol-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-imidazol-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID70078381
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Nametert-butyl 4-imidazol-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(n2ccnc2)CC1
InChIInChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)15-7-4-11(5-8-15)16-9-6-14-10-16/h4,6,9-10H,5,7-8H2,1-3H3
InChIKeyNLGHCAGQCLEIFM-UHFFFAOYSA-N
XLogP2.36
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-imidazol-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-imidazol-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 70078381) is tert-butyl 4-imidazol-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-imidazol-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-imidazol-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(n2ccnc2)CC1.
What is the InChIKey of tert-butyl 4-imidazol-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is NLGHCAGQCLEIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)15-7-4-11(5-8-15)16-9-6-14-10-16/h4,6,9-10H,5,7-8H2,1-3H3.
What are the key properties of tert-butyl 4-imidazol-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-imidazol-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-imidazol-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 70078381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).