5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)-3-propan-2-yl-1,2,4-oxadiazole;oxalic acid

C15H21N3O5 — CID 18960931

IUPAC5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)-3-propan-2-yl-1,2,4-oxadiazole;oxalic acid
SMILESCC(C)c1noc(C2=CCC3CCC2N3C)n1.O=C(O)C(=O)O
InChIInChI=1S/C13H19N3O.C2H2O4/c1-8(2)12-14-13(17-15-12)10-6-4-9-5-7-11(10)16(9)3;3-1(4)2(5)6/h6,8-9,11H,4-5,7H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyIXVMDSZPKBNQDG-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.60
Rot. Bonds2

About 5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)-3-propan-2-yl-1,2,4-oxadiazole;oxalic acid

5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)-3-propan-2-yl-1,2,4-oxadiazole;oxalic acid (PubChem CID 18960931) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is 5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)-3-propan-2-yl-1,2,4-oxadiazole;oxalic acid.

Molecular Properties

Compound Name5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)-3-propan-2-yl-1,2,4-oxadiazole;oxalic acid
PubChem CID18960931
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)-3-propan-2-yl-1,2,4-oxadiazole;oxalic acid
SMILESCC(C)c1noc(C2=CCC3CCC2N3C)n1.O=C(O)C(=O)O
InChIInChI=1S/C13H19N3O.C2H2O4/c1-8(2)12-14-13(17-15-12)10-6-4-9-5-7-11(10)16(9)3;3-1(4)2(5)6/h6,8-9,11H,4-5,7H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyIXVMDSZPKBNQDG-UHFFFAOYSA-N
XLogP1.60
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)-3-propan-2-yl-1,2,4-oxadiazole
CID 18960932
3-(methoxymethyl)-5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)-1,2,4-oxadiazole
CID 18960888
(2S)-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 122059747
(2S)-2-phenyl-1-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]butan-1-one
CID 99739863
(4-chlorophenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 99757372
furan-3-yl-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91891862
3-phenyl-1-[3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]propan-1-one
CID 91892268
1,3-dimethyl-4-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 134699513
2-phenoxy-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride
CID 146064542
1-[4-[(2R)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 95128370
5-phenyl-3-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-1,2,4-oxadiazole
CID 134707242
1-(4-aminocyclohexyl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]triazole-4-carboxamide
CID 70783332

Frequently Asked Questions

What is the IUPAC name of 5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)-3-propan-2-yl-1,2,4-oxadiazole;oxalic acid?
The IUPAC name of 5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)-3-propan-2-yl-1,2,4-oxadiazole;oxalic acid (CID 18960931) is 5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)-3-propan-2-yl-1,2,4-oxadiazole;oxalic acid.
What is the SMILES notation for 5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)-3-propan-2-yl-1,2,4-oxadiazole;oxalic acid?
The canonical SMILES for 5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)-3-propan-2-yl-1,2,4-oxadiazole;oxalic acid is CC(C)c1noc(C2=CCC3CCC2N3C)n1.O=C(O)C(=O)O.
What is the InChIKey of 5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)-3-propan-2-yl-1,2,4-oxadiazole;oxalic acid?
The InChIKey is IXVMDSZPKBNQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O.C2H2O4/c1-8(2)12-14-13(17-15-12)10-6-4-9-5-7-11(10)16(9)3;3-1(4)2(5)6/h6,8-9,11H,4-5,7H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)-3-propan-2-yl-1,2,4-oxadiazole;oxalic acid?
5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)-3-propan-2-yl-1,2,4-oxadiazole;oxalic acid has a molecular weight of 323.35 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl)-3-propan-2-yl-1,2,4-oxadiazole;oxalic acid is sourced from PubChem (CID 18960931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).