N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-propan-2-yl-1,2,4-oxadiazol-5-amine

C13H21N3O2 — CID 71929935

IUPACN-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-propan-2-yl-1,2,4-oxadiazol-5-amine
SMILESCC(C)c1noc(NC2C3CCOC3C2(C)C)n1
InChIInChI=1S/C13H21N3O2/c1-7(2)11-15-12(18-16-11)14-9-8-5-6-17-10(8)13(9,3)4/h7-10H,5-6H2,1-4H3,(H,14,15,16)
InChIKeyWPJORXFAHZATOV-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.42
Rot. Bonds3

About N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-propan-2-yl-1,2,4-oxadiazol-5-amine

N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-propan-2-yl-1,2,4-oxadiazol-5-amine (PubChem CID 71929935) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-propan-2-yl-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound NameN-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-propan-2-yl-1,2,4-oxadiazol-5-amine
PubChem CID71929935
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC NameN-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-propan-2-yl-1,2,4-oxadiazol-5-amine
SMILESCC(C)c1noc(NC2C3CCOC3C2(C)C)n1
InChIInChI=1S/C13H21N3O2/c1-7(2)11-15-12(18-16-11)14-9-8-5-6-17-10(8)13(9,3)4/h7-10H,5-6H2,1-4H3,(H,14,15,16)
InChIKeyWPJORXFAHZATOV-UHFFFAOYSA-N
XLogP2.42
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-propan-2-yl-1,2,4-oxadiazol-5-amine?
The IUPAC name of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-propan-2-yl-1,2,4-oxadiazol-5-amine (CID 71929935) is N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-propan-2-yl-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-propan-2-yl-1,2,4-oxadiazol-5-amine?
The canonical SMILES for N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-propan-2-yl-1,2,4-oxadiazol-5-amine is CC(C)c1noc(NC2C3CCOC3C2(C)C)n1.
What is the InChIKey of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-propan-2-yl-1,2,4-oxadiazol-5-amine?
The InChIKey is WPJORXFAHZATOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-7(2)11-15-12(18-16-11)14-9-8-5-6-17-10(8)13(9,3)4/h7-10H,5-6H2,1-4H3,(H,14,15,16).
What are the key properties of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-propan-2-yl-1,2,4-oxadiazol-5-amine?
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-propan-2-yl-1,2,4-oxadiazol-5-amine has a molecular weight of 251.33 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-propan-2-yl-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 71929935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).