tert-butyl (1R,4R)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

C15H22N4O3 — CID 58190319

IUPACtert-butyl (1R,4R)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1CN2c1ncc(O)cn1
InChIInChI=1S/C15H22N4O3/c1-15(2,3)22-14(21)19-9-10-4-5-11(19)8-18(10)13-16-6-12(20)7-17-13/h6-7,10-11,20H,4-5,8-9H2,1-3H3/t10-,11-/m1/s1
InChIKeyGDOWWZPTGCDIDB-GHMZBOCLSA-N
MW306.37 g/mol
LogP1.77
Rot. Bonds1

About tert-butyl (1R,4R)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (1R,4R)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 58190319) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
PubChem CID58190319
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Nametert-butyl (1R,4R)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1CN2c1ncc(O)cn1
InChIInChI=1S/C15H22N4O3/c1-15(2,3)22-14(21)19-9-10-4-5-11(19)8-18(10)13-16-6-12(20)7-17-13/h6-7,10-11,20H,4-5,8-9H2,1-3H3/t10-,11-/m1/s1
InChIKeyGDOWWZPTGCDIDB-GHMZBOCLSA-N
XLogP1.77
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,4R)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (CID 58190319) is tert-butyl (1R,4R)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1CN2c1ncc(O)cn1.
What is the InChIKey of tert-butyl (1R,4R)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is GDOWWZPTGCDIDB-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-15(2,3)22-14(21)19-9-10-4-5-11(19)8-18(10)13-16-6-12(20)7-17-13/h6-7,10-11,20H,4-5,8-9H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of tert-butyl (1R,4R)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (1R,4R)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 306.37 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 58190319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).