3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine

C13H22N4O2 — CID 79086051

IUPAC3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCC(N)C(C)c1nc(C2CN3CCCC3CO2)no1
InChIInChI=1S/C13H22N4O2/c1-8(9(2)14)13-15-12(16-19-13)11-6-17-5-3-4-10(17)7-18-11/h8-11H,3-7,14H2,1-2H3
InChIKeyYFZHEIRMCFNGHT-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.06
Rot. Bonds3

About 3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine

3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 79086051) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID79086051
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCC(N)C(C)c1nc(C2CN3CCCC3CO2)no1
InChIInChI=1S/C13H22N4O2/c1-8(9(2)14)13-15-12(16-19-13)11-6-17-5-3-4-10(17)7-18-11/h8-11H,3-7,14H2,1-2H3
InChIKeyYFZHEIRMCFNGHT-UHFFFAOYSA-N
XLogP1.06
TPSA77.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine with MolForge

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Related Compounds

3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
CID 79094202
2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 79085095
3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539926
1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 79077164
2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 79088934
2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 79077765
ethyl 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79482118
1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 79077064
4-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
CID 79077237
(1S)-1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methylpyrimidin-5-yl]ethanamine
CID 103431987
1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 79078369
3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 79078062

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 79086051) is 3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CC(N)C(C)c1nc(C2CN3CCCC3CO2)no1.
What is the InChIKey of 3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is YFZHEIRMCFNGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-8(9(2)14)13-15-12(16-19-13)11-6-17-5-3-4-10(17)7-18-11/h8-11H,3-7,14H2,1-2H3.
What are the key properties of 3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 266.34 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 79086051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).