6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid

C11H12ClN3O3 — CID 152607660

IUPAC6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)N1CC2CC(Oc3ncc(Cl)cn3)C1C2
InChIInChI=1S/C11H12ClN3O3/c12-7-3-13-10(14-4-7)18-9-2-6-1-8(9)15(5-6)11(16)17/h3-4,6,8-9H,1-2,5H2,(H,16,17)
InChIKeyYYVZTBAUQLCVMU-UHFFFAOYSA-N
MW269.69 g/mol
LogP1.65
Rot. Bonds2

About 6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid

6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 152607660) has the molecular formula C11H12ClN3O3 and a molecular weight of 269.69 g/mol. Its IUPAC name is 6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID152607660
Molecular FormulaC11H12ClN3O3
Molecular Weight269.69 g/mol
Exact Mass269.06
IUPAC Name6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)N1CC2CC(Oc3ncc(Cl)cn3)C1C2
InChIInChI=1S/C11H12ClN3O3/c12-7-3-13-10(14-4-7)18-9-2-6-1-8(9)15(5-6)11(16)17/h3-4,6,8-9H,1-2,5H2,(H,16,17)
InChIKeyYYVZTBAUQLCVMU-UHFFFAOYSA-N
XLogP1.65
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 152607660) is 6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)N1CC2CC(Oc3ncc(Cl)cn3)C1C2.
What is the InChIKey of 6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is YYVZTBAUQLCVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3/c12-7-3-13-10(14-4-7)18-9-2-6-1-8(9)15(5-6)11(16)17/h3-4,6,8-9H,1-2,5H2,(H,16,17).
What are the key properties of 6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 269.69 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 152607660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).