tert-butyl 3-hydroxy-3-imidazo[1,2-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H24N4O3 — CID 171959696

IUPACtert-butyl 3-hydroxy-3-imidazo[1,2-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(c1cnc3ncccn13)C2
InChIInChI=1S/C18H24N4O3/c1-17(2,3)25-16(23)22-12-5-6-13(22)10-18(24,9-12)14-11-20-15-19-7-4-8-21(14)15/h4,7-8,11-13,24H,5-6,9-10H2,1-3H3
InChIKeyKREAYQTWFPXGPK-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.48
Rot. Bonds1

About tert-butyl 3-hydroxy-3-imidazo[1,2-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-hydroxy-3-imidazo[1,2-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171959696) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-imidazo[1,2-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-imidazo[1,2-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171959696
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Nametert-butyl 3-hydroxy-3-imidazo[1,2-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(c1cnc3ncccn13)C2
InChIInChI=1S/C18H24N4O3/c1-17(2,3)25-16(23)22-12-5-6-13(22)10-18(24,9-12)14-11-20-15-19-7-4-8-21(14)15/h4,7-8,11-13,24H,5-6,9-10H2,1-3H3
InChIKeyKREAYQTWFPXGPK-UHFFFAOYSA-N
XLogP2.48
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-hydroxy-3-imidazo[1,2-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-imidazo[1,2-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-imidazo[1,2-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171959696) is tert-butyl 3-hydroxy-3-imidazo[1,2-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-imidazo[1,2-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-imidazo[1,2-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(O)(c1cnc3ncccn13)C2.
What is the InChIKey of tert-butyl 3-hydroxy-3-imidazo[1,2-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is KREAYQTWFPXGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-17(2,3)25-16(23)22-12-5-6-13(22)10-18(24,9-12)14-11-20-15-19-7-4-8-21(14)15/h4,7-8,11-13,24H,5-6,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-3-imidazo[1,2-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-hydroxy-3-imidazo[1,2-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 344.42 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-imidazo[1,2-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171959696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).