4-(4-methyl-1,3-dioxetan-2-yl)-2-[(1S,5R)-3-pyrimidin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]-1,3-oxazole

C17H20N4O4 — CID 70870017

IUPAC4-(4-methyl-1,3-dioxetan-2-yl)-2-[(1S,5R)-3-pyrimidin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]-1,3-oxazole
SMILESCC1OC(c2coc(N3[C@@H]4CC[C@H]3CC(Oc3ncccn3)C4)n2)O1
InChIInChI=1S/C17H20N4O4/c1-10-23-15(24-10)14-9-22-17(20-14)21-11-3-4-12(21)8-13(7-11)25-16-18-5-2-6-19-16/h2,5-6,9-13,15H,3-4,7-8H2,1H3/t10?,11-,12+,13?,15?
InChIKeyCUKYLHANNRYKAB-KAZBXKKDSA-N
MW344.37 g/mol
LogP2.43
Rot. Bonds4

About 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(1S,5R)-3-pyrimidin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]-1,3-oxazole

4-(4-methyl-1,3-dioxetan-2-yl)-2-[(1S,5R)-3-pyrimidin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]-1,3-oxazole (PubChem CID 70870017) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(1S,5R)-3-pyrimidin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]-1,3-oxazole.

Molecular Properties

Compound Name4-(4-methyl-1,3-dioxetan-2-yl)-2-[(1S,5R)-3-pyrimidin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]-1,3-oxazole
PubChem CID70870017
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name4-(4-methyl-1,3-dioxetan-2-yl)-2-[(1S,5R)-3-pyrimidin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]-1,3-oxazole
SMILESCC1OC(c2coc(N3[C@@H]4CC[C@H]3CC(Oc3ncccn3)C4)n2)O1
InChIInChI=1S/C17H20N4O4/c1-10-23-15(24-10)14-9-22-17(20-14)21-11-3-4-12(21)8-13(7-11)25-16-18-5-2-6-19-16/h2,5-6,9-13,15H,3-4,7-8H2,1H3/t10?,11-,12+,13?,15?
InChIKeyCUKYLHANNRYKAB-KAZBXKKDSA-N
XLogP2.43
TPSA82.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(1S,5R)-3-pyrimidin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(1S,5R)-3-pyrimidin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]-1,3-oxazole?
The IUPAC name of 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(1S,5R)-3-pyrimidin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]-1,3-oxazole (CID 70870017) is 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(1S,5R)-3-pyrimidin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]-1,3-oxazole.
What is the SMILES notation for 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(1S,5R)-3-pyrimidin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]-1,3-oxazole?
The canonical SMILES for 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(1S,5R)-3-pyrimidin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]-1,3-oxazole is CC1OC(c2coc(N3[C@@H]4CC[C@H]3CC(Oc3ncccn3)C4)n2)O1.
What is the InChIKey of 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(1S,5R)-3-pyrimidin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]-1,3-oxazole?
The InChIKey is CUKYLHANNRYKAB-KAZBXKKDSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-10-23-15(24-10)14-9-22-17(20-14)21-11-3-4-12(21)8-13(7-11)25-16-18-5-2-6-19-16/h2,5-6,9-13,15H,3-4,7-8H2,1H3/t10?,11-,12+,13?,15?.
What are the key properties of 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(1S,5R)-3-pyrimidin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]-1,3-oxazole?
4-(4-methyl-1,3-dioxetan-2-yl)-2-[(1S,5R)-3-pyrimidin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]-1,3-oxazole has a molecular weight of 344.37 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,3-dioxetan-2-yl)-2-[(1S,5R)-3-pyrimidin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl]-1,3-oxazole is sourced from PubChem (CID 70870017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).