5-(1-azabicyclo[3.1.1]heptan-5-yl)-1,3-oxazole;oxalic acid

C11H14N2O5 — CID 19814775

IUPAC5-(1-azabicyclo[3.1.1]heptan-5-yl)-1,3-oxazole;oxalic acid
SMILESO=C(O)C(=O)O.c1ncc(C23CCCN(C2)C3)o1
InChIInChI=1S/C9H12N2O.C2H2O4/c1-2-9(5-11(3-1)6-9)8-4-10-7-12-8;3-1(4)2(5)6/h4,7H,1-3,5-6H2;(H,3,4)(H,5,6)
InChIKeyDUYPHUORTOAUQS-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.18
Rot. Bonds1

About 5-(1-azabicyclo[3.1.1]heptan-5-yl)-1,3-oxazole;oxalic acid

5-(1-azabicyclo[3.1.1]heptan-5-yl)-1,3-oxazole;oxalic acid (PubChem CID 19814775) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 5-(1-azabicyclo[3.1.1]heptan-5-yl)-1,3-oxazole;oxalic acid.

Molecular Properties

Compound Name5-(1-azabicyclo[3.1.1]heptan-5-yl)-1,3-oxazole;oxalic acid
PubChem CID19814775
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name5-(1-azabicyclo[3.1.1]heptan-5-yl)-1,3-oxazole;oxalic acid
SMILESO=C(O)C(=O)O.c1ncc(C23CCCN(C2)C3)o1
InChIInChI=1S/C9H12N2O.C2H2O4/c1-2-9(5-11(3-1)6-9)8-4-10-7-12-8;3-1(4)2(5)6/h4,7H,1-3,5-6H2;(H,3,4)(H,5,6)
InChIKeyDUYPHUORTOAUQS-UHFFFAOYSA-N
XLogP0.18
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-azabicyclo[3.1.1]heptan-5-yl)-1,3-oxazole;oxalic acid?
The IUPAC name of 5-(1-azabicyclo[3.1.1]heptan-5-yl)-1,3-oxazole;oxalic acid (CID 19814775) is 5-(1-azabicyclo[3.1.1]heptan-5-yl)-1,3-oxazole;oxalic acid.
What is the SMILES notation for 5-(1-azabicyclo[3.1.1]heptan-5-yl)-1,3-oxazole;oxalic acid?
The canonical SMILES for 5-(1-azabicyclo[3.1.1]heptan-5-yl)-1,3-oxazole;oxalic acid is O=C(O)C(=O)O.c1ncc(C23CCCN(C2)C3)o1.
What is the InChIKey of 5-(1-azabicyclo[3.1.1]heptan-5-yl)-1,3-oxazole;oxalic acid?
The InChIKey is DUYPHUORTOAUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O.C2H2O4/c1-2-9(5-11(3-1)6-9)8-4-10-7-12-8;3-1(4)2(5)6/h4,7H,1-3,5-6H2;(H,3,4)(H,5,6).
What are the key properties of 5-(1-azabicyclo[3.1.1]heptan-5-yl)-1,3-oxazole;oxalic acid?
5-(1-azabicyclo[3.1.1]heptan-5-yl)-1,3-oxazole;oxalic acid has a molecular weight of 254.24 g/mol, XLogP of 0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-azabicyclo[3.1.1]heptan-5-yl)-1,3-oxazole;oxalic acid is sourced from PubChem (CID 19814775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).