3-methyl-5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1,2-oxazole;oxalic acid

C14H18N2O5 — CID 46905349

IUPAC3-methyl-5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1,2-oxazole;oxalic acid
SMILESCc1cc(C2=CC3CCC(C2)N3C)on1.O=C(O)C(=O)O
InChIInChI=1S/C12H16N2O.C2H2O4/c1-8-5-12(15-13-8)9-6-10-3-4-11(7-9)14(10)2;3-1(4)2(5)6/h5-6,10-11H,3-4,7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKZIUXLOGNJXZCB-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.39
Rot. Bonds1

About 3-methyl-5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1,2-oxazole;oxalic acid

3-methyl-5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1,2-oxazole;oxalic acid (PubChem CID 46905349) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-methyl-5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1,2-oxazole;oxalic acid.

Molecular Properties

Compound Name3-methyl-5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1,2-oxazole;oxalic acid
PubChem CID46905349
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-methyl-5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1,2-oxazole;oxalic acid
SMILESCc1cc(C2=CC3CCC(C2)N3C)on1.O=C(O)C(=O)O
InChIInChI=1S/C12H16N2O.C2H2O4/c1-8-5-12(15-13-8)9-6-10-3-4-11(7-9)14(10)2;3-1(4)2(5)6/h5-6,10-11H,3-4,7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKZIUXLOGNJXZCB-UHFFFAOYSA-N
XLogP1.39
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.39
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 3-methyl-5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1,2-oxazole;oxalic acid?
The IUPAC name of 3-methyl-5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1,2-oxazole;oxalic acid (CID 46905349) is 3-methyl-5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1,2-oxazole;oxalic acid.
What is the SMILES notation for 3-methyl-5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1,2-oxazole;oxalic acid?
The canonical SMILES for 3-methyl-5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1,2-oxazole;oxalic acid is Cc1cc(C2=CC3CCC(C2)N3C)on1.O=C(O)C(=O)O.
What is the InChIKey of 3-methyl-5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1,2-oxazole;oxalic acid?
The InChIKey is KZIUXLOGNJXZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O.C2H2O4/c1-8-5-12(15-13-8)9-6-10-3-4-11(7-9)14(10)2;3-1(4)2(5)6/h5-6,10-11H,3-4,7H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-methyl-5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1,2-oxazole;oxalic acid?
3-methyl-5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1,2-oxazole;oxalic acid has a molecular weight of 294.31 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-1,2-oxazole;oxalic acid is sourced from PubChem (CID 46905349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).